Summary

IMPPAT Phytochemical identifier: IMPHY008171

Phytochemical name: 1-(2-(Pyridin-3-yl)pyrrolidin-1-yl)ethanone

Synonymous chemical names:
nornicotine, n-acetyl

External chemical identifiers:
CID:528367, MolPort-020-251-155

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Chemical structure information

SMILES:
CC(=O)N1CCCC1c1cccnc1

InChI:
InChI=1S/C11H14N2O/c1-9(14)13-7-3-5-11(13)10-4-2-6-12-8-10/h2,4,6,8,11H,3,5,7H2,1H3

InChIKey:
SSABMTSCLQGWBB-UHFFFAOYSA-N

DeepSMILES:
CC=O)NCCCC5ccccnc6

Functional groups:
CC(=O)N(C)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncc(C2CCCN2)c1

Scaffold Graph/Node level:
C1CNCC(C2CCCN2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyrrolidinylpyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids, Ornithine alkaloids

NP Classifier Class: Pyridine alkaloids, Pyrrolidine alkaloids

NP-Likeness score: -0.758

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Chemical structure download