Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006498

Phytochemical name: 2-Propionylpyridine

Synonymous chemical names:
1-pyridin-2-ylpropan-1-one

External chemical identifiers:
CID:CID_520574, ZINC:ZINC000002571387, SureChEMBL:SCHEMBL156496, MolPort-008-269-595

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Chemical structure information

SMILES:
CCC(=O)c1ccccn1

InChI:
InChI=1S/C8H9NO/c1-2-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3

InChIKey:
ZHAZHKPVEROFLH-UHFFFAOYSA-N

DeepSMILES:
CCC=O)cccccn6

Functional groups:
cnc, cC(C)=O

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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: -1.219

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Chemical structure download