2-Acetylpyridine
PubChem CID: 14286
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| Compound Synonyms | 2-ACETYLPYRIDINE, 1122-62-9, 1-(pyridin-2-yl)ethanone, 1-pyridin-2-ylethanone, Methyl 2-pyridyl ketone, Acetylpyridine, Ketone, methyl 2-pyridyl, 2-Acetopyridine, 2-Pyridyl methyl ketone, 1-(Pyridin-2-Yl)Ethan-1-One, 1-Pyridin-2-yl-ethanone, Ethanone, 1-(2-pyridinyl)-, Acetyl pyridine, 1-(2-Pyridinyl)ethanone, MFCD00006303, FEMA No. 3251, FEMA 3251, 2-Acetylpyridine (natural), CCRIS 7784, 2-acetyipyridine, EINECS 214-355-6, NSC 15043, UNII-629O10UI3L, DTXSID7024409, AI3-52210, 629O10UI3L, NSC-15043, 1-(2-Pyridyl)-1-ethanone, CHEMBL11945, DTXCID804409, 2-ACETYLPYRIDINE [FHFI], 1-(2-Pyridinyl)ethanone, 9CI, 1-(2-PYRIDINYL)-ETHANONE, 2-ACETYLPYRIDINE [USP-RS], 2-acetyl pyridine, 30440-88-1, Ethanone, 1-(pyridinyl)-, 2-ACETYLPYRIDINE (USP-RS), CAS-1122-62-9, 1-(2-PYRIDYL)ETHANONE, UNII-AQQ7807JD8, PYRIDINE, 2-ACETYL-, 2Acetopyridine, 2-acetyl-pyridine, 1(2Pyridinyl)ethanone, 2Pyridyl methyl ketone, Methyl 2pyridyl ketone, Ketone, methyl 2pyridyl, 2Acetylpyridine (natural), Ethanone, 1(2pyridinyl), 1-(pyridine-2-yl)ethanone, SCHEMBL55127, 1-(2-Pyridinyl)ethanone #, 2-Acetylpyridine, >=99%, MLS002152864, AQQ7807JD8, 2-Acetylpyridine, >=99%, FG, CHEBI:193619, HMS2268O15, NSC15043, Tox21_201499, Tox21_303104, BDBM50026891, STL145899, AKOS000119795, AB00686, CS-W008602, FA31140, NCGC00091706-01, NCGC00091706-02, NCGC00256952-01, NCGC00259050-01, AS-14447, SMR000112288, DB-015932, A0111, NS00018664, EN300-19607, P19605, doi:10.14272/AJKVQEKCUACUMD-UHFFFAOYSA-N.1, Q4596853, F0001-0271, Z104474432, 2-Acetylpyridine, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CC=O)cccccn6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2-Acetylpyridine is a flavouring agent. It is found in wheat bread, cooked beef, roast lamb, grape brandies, roast peanut, roast filbert, beer, cocoa, black tea, coriander seed and other foodstuffs. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-pyridin-2-ylethanone |
| 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 | C7H7NO |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJKVQEKCUACUMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-(2-Pyridinyl)-ethanone, 1-(2-Pyridinyl)ethanone, 1-(2-Pyridinyl)ethanone, 9CI, 1-pyridin-2-ylethanone, 2-Acetopyridine, 2-AcetyIpyridine, 2-Pyridyl methyl ketone, Acetyl pyridine, Acetylpyridine, Ethanone, 1-(2-pyridinyl)-, FEMA 3251, Ketone, methyl 2-pyridyl, Methyl 2-pyridyl ketone, 1-(2-Pyridinyl)ethanone, 9ci, 1-Pyridin-2-ylethanone, 2-Acetylpyridine, 2-acetyl-pyridine |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cnc |
| Compound Name | 2-Acetylpyridine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 121.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 121.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 121.14 |
| 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 | -1.553895133333333 |
| Inchi | InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3 |
| Smiles | CC(=O)C1=CC=CC=N1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all