Summary

IMPPAT Phytochemical identifier: IMPHY016551

Phytochemical name: Butyl nicotinate

Synonymous chemical names:
butyl nicotinate

External chemical identifiers:
CID:81353, ChEMBL:CHEMBL1490443, ZINC:ZINC000001641644, FDASRS:LD3V8A23CV, SureChEMBL:SCHEMBL551716, MolPort-003-940-563

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Chemical structure information

SMILES:
CCCCOC(=O)c1cccnc1

InChI:
InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3

InChIKey:
DQULIMIQTCDUAN-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=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: -0.712

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Chemical structure download