Summary

IMPPAT Phytochemical identifier: IMPHY015511

Phytochemical name: Bicyclo[3.1.1]heptane

Synonymous chemical names:
bicyclo [3.1.1] heptane, bicyclo(3,1,1)heptane,

External chemical identifiers:
CID:638057, SureChEMBL:SCHEMBL8483

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Chemical structure information

SMILES:
C1CC2CC(C1)C2

InChI:
InChI=1S/C7H12/c1-2-6-4-7(3-1)5-6/h6-7H,1-5H2

InChIKey:
SHOMMGQAMRXRRK-UHFFFAOYSA-N

DeepSMILES:
CCCCCC6)C4

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP-Likeness score: 0.344

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Chemical structure download