Summary

IMPPAT Phytochemical identifier: IMPHY012180

Phytochemical name: N'-Nitrosonornicotine

Synonymous chemical names:
n'-nitrosonornicotine

External chemical identifiers:
CID:27919, ChEMBL:CHEMBL434108, ChEBI:80502, SureChEMBL:SCHEMBL12894032, MolPort-006-395-451

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Chemical structure information

SMILES:
O=NN1CCCC1c1cccnc1

InChI:
InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2

InChIKey:
XKABJYQDMJTNGQ-UHFFFAOYSA-N

DeepSMILES:
O=NNCCCC5ccccnc6

Functional groups:
CN(C)N=O, 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: -0.495

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Chemical structure download