Summary

IMPPAT Phytochemical identifier: IMPHY017551

Phytochemical name: 3-Pyridinecarboxylic acid, 5-ethenyl-, methyl ester

Synonymous chemical names:
3-pyridinecarboxylic acid,5-ethenyl-,methyl ester

External chemical identifiers:
CID:595990, ZINC:ZINC000014829609, SureChEMBL:SCHEMBL20094434

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Chemical structure information

SMILES:
COC(=O)c1cc(C=C)cnc1

InChI:
InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3

InChIKey:
UAVVZJIMFHIEJV-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccC=C))cnc6

Functional groups:
cC(=O)OC, cC=C, 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: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.24

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Chemical structure download