2-Acetyl-1-methyl pyrrole
PubChem CID: 61240
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| Compound Synonyms | 2-Acetyl-1-methylpyrrole, 932-16-1, 1-(1-Methyl-1H-pyrrol-2-yl)ethanone, 1-(1-Methylpyrrol-2-yl)ethanone, N-Methyl-2-acetylpyrrole, 1-Methyl-2-acetylpyrrole, 2-Acetyl-N-methylpyrrole, Methyl 1-methylpyrrol-2-yl ketone, ETHANONE, 1-(1-METHYL-1H-PYRROL-2-YL)-, 2-acetyl-1-methyl pyrrole, 1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one, FEMA No. 3184, Ketone, methyl 1-methylpyrrol-2-yl, EINECS 213-247-6, NSC 87239, CHEBI:59982, MFCD00003089, NSC-87239, 6712EFN084, 1-(1-methyl-1H-pyrrol-2-yl)-ethanone, DTXSID6022139, 1H-Pyrrole, 1-methyl-2-acetyl, 1-METHYL-2-ACETYLPYRROLE [FHFI], fema 3184, UNII-6712EFN084, NSC87239, Epitope ID:136038, SCHEMBL80996, DTXCID902139, 2-Acetyl-1-methylpyrrole, 98%, 1-(1-methyl-2-pyrrolyl)ethanone, 1-Methylpyrrol-2-yl methyl ketone, AAA93216, 1-(1-methyl-pyrrol-2-yl)-ethanone, AC1193, CCG-40531, 1-(1-methylpyrrol-2-yl)-1-ethanone, AKOS005207227, AC-7331, DS-8907, 2-Acetyl-1-methylpyrrole, >=98%, FG, SY005755, 1-(1-Methyl-1H-pyrrol-2-yl)ethanone #, DB-020322, A1014, CS-0128922, NS00022883, EN300-156890, A844478, Q27127006, Z1255461119, 1-(1-Methyl-1H-pyrrol-2-yl)ethanone, 2-Acetyl-1-methylpyrrole, InChI=1/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H, 213-247-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)ccccn5C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1-methylpyrrol-2-yl)ethanone |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9NO |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Inchi Key | NZFLWVDXYUGFAV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-(1-Methyl-1H-pyrrol-2-yl)-ethanone, 1-(1-Methyl-1H-pyrrol-2-yl)ethanone, 1-(1-Methylpyrrol-2-yl)ethanone, 1-methyl-2-acetylpyrrole, 1H-Pyrrole, 1-methyl-2-acetyl, 2-Acetyl-1-methylpyrrole, 2-Acetyl-N-methylpyrrole, Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-, FEMA 3184, Ketone, methyl 1-methylpyrrol-2-yl, Methyl 1-methylpyrrol-2-yl ketone, N-Methyl-2-acetylpyrrole, ethanone, 1-(1-methyl-1h-pyrrol-2-yl)-, ethanone,1-(1-methyl-1h-pyrrol-2-yl)- |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cn(c)C |
| Compound Name | 2-Acetyl-1-methyl pyrrole |
| Kingdom | Organic compounds |
| Exact Mass | 123.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 123.068 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 123.15 |
| 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 |
| Inchi | InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3 |
| Smiles | CC(=O)C1=CC=CN1C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517