Summary

IMPPAT Phytochemical identifier: IMPHY015154

Phytochemical name: 1,2-Dimethylnaphthalene

Synonymous chemical names:
1,2,dimethylnaphthalene, dimethylnaphthalene

External chemical identifiers:
CID:11317, ChEMBL:CHEMBL382541, ChEBI:34052, ZINC:ZINC000001689808, FDASRS:23T7O135BD, SureChEMBL:SCHEMBL49861, MolPort-000-860-995

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Chemical structure information

SMILES:
Cc1ccc2c(c1C)cccc2

InChI:
InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3

InChIKey:
QNLZIZAQLLYXTC-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6C))cccc6

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.366

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Chemical structure download