Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017930

Phytochemical name: Nitrocyclododecane

Synonymous chemical names:
Nitrocyclododecane

External chemical identifiers:
CID:CID_292842

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Chemical structure information

SMILES:
[O-][N+](=O)C1CCCCCCCCCCC1

InChI:
InChI=1S/C12H23NO2/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2

InChIKey:
WGQSPSMCVCWUDO-UHFFFAOYSA-N

DeepSMILES:
[O-][N+]=O)CCCCCCCCCCCC%12

Functional groups:
C[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCCCCCCCC1

Scaffold Graph/Node level:
C1CCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic 1,3-dipolar compounds

ClassyFire Class: Allyl-type 1,3-dipolar organic compounds

ClassyFire Subclass: Organic nitro compounds

NP-Likeness score: -0.28

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Chemical structure download