Summary

IMPPAT Phytochemical identifier: IMPHY013782

Phytochemical name: 1-Ethyl-2,3-dimethylbenzene

Synonymous chemical names:
1-ethyl-2,3-dimethylbenzene, 1-ethyl-2.3-dimethylbenzene

External chemical identifiers:
CID:13621, ZINC:ZINC000002011564, SureChEMBL:SCHEMBL140570

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Chemical structure information

SMILES:
CCc1cccc(c1C)C

InChI:
InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3

InChIKey:
QUBBAXISAHIDNM-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6C))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Xylenes

NP-Likeness score: -0.814

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Chemical structure download