Summary

IMPPAT Phytochemical identifier: IMPHY002861

Phytochemical name: 2-Acetylpyridine

Synonymous chemical names:
2-acetyl-pyridine

External chemical identifiers:
CID:14286, ChEMBL:CHEMBL11945, ZINC:ZINC000001655483, FDASRS:629O10UI3L, SureChEMBL:SCHEMBL55127, MolPort-001-769-090

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Chemical structure information

SMILES:
CC(=O)c1ccccn1

InChI:
InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

InChIKey:
AJKVQEKCUACUMD-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccn6

Functional groups:
cC(C)=O, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -1.229

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Chemical structure download