2-Acetyl-1-pyrroline
PubChem CID: 522834
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| Compound Synonyms | 2-Acetyl-1-pyrroline, 85213-22-5, 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-, 2-Acetyl-1-pyrolline, 2-acetyl-4,5-dihydro-3H-pyrrole, 1-Pyrroline, 2-acetyl, 5-Acetyl-3,4-dihydro-2H-pyrrole, 1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one, 2-Acetyl-1-pyrroline-13C2 85% (10% w/w in DCM), CHEBI:67125, DTXSID40335080, 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 9CI, Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-(9ci), 2-Acetyl-1-pyrroline Solution in Toluene, 100ug/mL, 2-Acetyl-1-pyrroline, 10% w/w in DCM, Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI), SCHEMBL329231, DTXCID40286169, AKOS006312977, MSK160538-100T, DISCONTINUED. Please see A187225, FA172026, 1ST160538-100T, DB-076280, NS00121102, 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #, 2-Acetyl-1-pyrroline, 10 % w/w in m-Xylene, H10253, 2-Acetyl-1-pyrroline, 10per cent w/w in Toluene, Q767025, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE, 2-Acetyl-4,5-dihydro-3H-pyrrole, 10% w/w in Toluene, 639-632-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)C=NCCC5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Pyrrolines |
| Description | Key flavour/aroma component of cooked rice, wheatbread crust, popcorn, sweetcorn and roasted sesame. 5-Acetyl-3,4-dihydro-2H-pyrrole is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone |
| Class | Pyrrolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NO |
| Scaffold Graph Node Bond Level | C1=NCCC1 |
| Inchi Key | DQBQWWSFRPLIAX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 9CI, 1-Pyrroline, 2-acetyl, 2-Acetyl-1-pyrolline, 2-Acetyl-1-pyrroline, 2-Acetyl-4,5-dihydro-3H-pyrrole, 2AP, APR, 1-(3,4-dihydro-2H-Pyrrol-5-yl)ethanone, 1-(3,4-dihydro-2H-Pyrrol-5-yl)ethanone, 9ci, 2-Acetylpyrroline, 2-acetyl-1-pyrroline |
| Substituent Name | Pyrroline, Ketone, Ketimine, Azacycle, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Imine, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CN=C(C)C(C)=O |
| Compound Name | 2-Acetyl-1-pyrroline |
| Kingdom | Organic compounds |
| Exact Mass | 111.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 111.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3 |
| Smiles | CC(=O)C1=NCCC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrrolines |
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