Summary

IMPPAT Phytochemical identifier: IMPHY016211

Phytochemical name: 1H-Benzocycloheptene

Synonymous chemical names:
1h-benzocycloheptene

External chemical identifiers:
CID:21319341, SureChEMBL:SCHEMBL226972

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Chemical structure information

SMILES:
C1=CC=C2C(=CC=CC2)C=C1

InChI:
InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-8H,9H2

InChIKey:
ZVCPCZRXWGOICC-UHFFFAOYSA-N

DeepSMILES:
C=CC=CC=CC=CC6))))C=C7

Functional groups:
C1=CC=C2CC=CC=C2C=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC=C2CC=CC=C2C=C1

Scaffold Graph/Node level:
C1CCC2CCCCC2CC1

Scaffold Graph level:
C1CCC2CCCCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.639

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Chemical structure download