Summary

IMPPAT Phytochemical identifier: IMPHY015838

Phytochemical name: Methyl nicotinate

Synonymous chemical names:
methyl nicotinate

External chemical identifiers:
CID:7151, ChEMBL:CHEMBL379845, ChEBI:134761, ZINC:ZINC000000001706, FDASRS:7B1AVU9DJN, SureChEMBL:SCHEMBL24566, MolPort-000-872-088

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Chemical structure information

SMILES:
COC(=O)c1cccnc1

InChI:
InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

InChIKey:
YNBADRVTZLEFNH-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccccnc6

Functional groups:
cC(=O)OC, 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: -0.853

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Chemical structure download