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2-Acetylpyrrole

PubChem CID: 14079

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Compound Synonyms 2-ACETYLPYRROLE, 1072-83-9, 1-(1H-Pyrrol-2-yl)ethanone, 2-acetyl pyrrole, 1-(1H-Pyrrol-2-yl)ethan-1-one, 2-Pyrrolylethanone, Methyl pyrrol-2-yl ketone, 2-Acetyl-1H-pyrrole, Ethanone, 1-(1H-pyrrol-2-yl)-, Ketone, methyl pyrrol-2-yl, 2-Pyrrolyl methyl ketone, Methyl 2-pyrrolyl ketone, 1-(1h-pyrrol-2-yl)-ethanone, 1-(2-Pyrrolyl)-1-ethanone, PYRROLE-B-METHYL KETONE, FEMA No. 3202, 1-(1H-pyrrole-2-yl)-ethanone, 1-(1H-pyrrol-2-yl)1-ethanone, Pyrrole-alpha-methyl ketone, CCRIS 6778, CHEBI:59981, EINECS 214-016-2, MFCD00005220, NSC 42861, Pyrrole, 2-acetyl, BRN 0001882, 9K28W7PM6N, DTXSID0047084, Methyl 2-pyrryl ketone, 1H-Pyrrole, 2-acetyl, NSC-42861, 2-ACETYLPYRROLE [FCC], DTXCID8027084, 5-21-07-00204 (Beilstein Handbook Reference), METHYL 2-PYRROLYL KETONE [FHFI], UNII-9K28W7PM6N, 2-Acetopyrrole, 2-acetyl-pyrrole, Pseudoacetylpyrrole, methyl pyrrolyl ketone, 2-Acetyl-1H-indole, Spectrum2_001956, Spectrum3_001993, Pyrryl-alpha-methyl ketone, Epitope ID:136036, BSPBio_003593, SPECTRUM240422, Pyrrole-.alpha.-methyl ketone, SCHEMBL150349, SPBio_002051, SCHEMBL8153085, CHEMBL1414126, FEMA 3202, KBio3_003031, 1-(1H-Pyrrol-2-yl)ethanone #, NSC42861, 2-Acetylpyrrole, analytical standard, Ethanone, 1-(1H-pyrrole-2-yl)-, Tox21_300952, BBL010104, CCG-39485, STK801458, 1-(1H-Pyrrol-2-yl)ethanone, 9CI, AKOS000120308, BS-3734, CS-W013672, HY-W012956, SB63880, SDCCGMLS-0066967.P001, 2-Acetylpyrrole, ReagentPlus(R), 99%, Methyl 2-pyrrolyl ketone, >=98%, FG, NCGC00095914-01, NCGC00095914-02, NCGC00095914-03, NCGC00254854-01, PD002086, SY011279, CAS-1072-83-9, 1-(1H-pyrrol-2-yl)ethanone (acetylpyrrole), A0894, NS00020922, EN300-17239, F14878, 2-Acetylpyrrole, Vetec(TM) reagent grade, 98%, AI-942/25034253, SR-05000002372, SR-05000002372-1, Q27127005, Z56899162, F8889-9291, 214-016-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 32.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Np Classifier Class Pyrrole alkaloids
Deep Smiles CC=O)cccc[nH]5
Heavy Atom Count 8.0
Classyfire Class Organooxygen compounds
Description 2-acetylpyrrole, also known as 1-(1h-pyrrol-2-yl)1-ethanone or 2-pyrrolyl methyl ketone, is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-acetylpyrrole is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-acetylpyrrole is a bread, coumarin, and licorice tasting compound and can be found in a number of food items such as green vegetables, tea, nuts, and white mustard, which makes 2-acetylpyrrole a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CCNC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 101.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q9Y6L6, Q9NPD5, n.a.
Iupac Name 1-(1H-pyrrol-2-yl)ethanone
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.9
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C6H7NO
Scaffold Graph Node Bond Level c1cc[nH]c1
Prediction Swissadme 0.0
Inchi Key IGJQUJNPMOYEJY-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1666666666666666
Logs -0.759
Rotatable Bond Count 1.0
State Solid
Logd 0.68
Synonyms 1-(1H-Pyrrol-2-yl)1-ethanone, 1-(1H-Pyrrol-2-yl)ethan-1-one, 1-(1H-Pyrrol-2-yl)ethanone, 1-(1H-Pyrrole-2-yl)-ethanone, 1-(2-Pyrrolyl)-1-ethanone, 2-Acetyl-1H-pyrrole, 2-Pyrrolyl methyl ketone, 2-Pyrrolylethanone, Methyl pyrrol-2-yl ketone, Pyrrole-alpha-methyl ketone, Pyrrole-a-methyl ketone, Pyrrole-α-methyl ketone, 1-(1H-Pyrrol-2-yl)-ethanone, 1-(1H-Pyrrol-2-yl)ethanone (acetylpyrrole), 1-(1H-Pyrrol-2-yl)ethanone, 9ci, 1H-Pyrrole, 2-acetyl, 2-Acetopyrrole, 2-Acetyl pyrrole, 2-Acetyl-1H-indole, FEMA 3202, Ketone, methyl pyrrol-2-yl, Methyl 2-pyrrolyl ketone, Methyl 2-pyrryl ketone, Pseudoacetylpyrrole, Pyrrole, 2-acetyl, Pyrrole-b-methyl ketone, PYRRYL-alpha-methyl ketone, 2-acet ylpyrrole, 2-acetyl pyrole, 2-acetyl pyrrole, 2-acetyl-pyrrole, 2-acetylpyrrole, pyrrole, 2-acetyl
Esol Class Very soluble
Functional Groups cC(C)=O, c[nH]c
Compound Name 2-Acetylpyrrole
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 109.053
Formal Charge 0.0
Monoisotopic Mass 109.053
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 109.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.3729935999999996
Inchi InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
Smiles CC(=O)C1=CC=CN1
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aryl alkyl ketones
Np Classifier Superclass Proline alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060403
  • 10. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304
  • 12. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1872
  • 13. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 14. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580
  • 15. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776
  • 17. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155
  • 18. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 23. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 24. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 25. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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