Summary

IMPPAT Phytochemical identifier: IMPHY013747

Phytochemical name: 2-Acetylnaphthalene

Synonymous chemical names:
2-acetyl-naphthalene, acetonaphthone

External chemical identifiers:
CID:7122, ChEMBL:CHEMBL3183700, ChEBI:52364, ZINC:ZINC000000967335, FDASRS:21D49LOP2T, SureChEMBL:SCHEMBL43058, MolPort-000-871-225

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Chemical structure information

SMILES:
CC(=O)c1ccc2c(c1)cccc2

InChI:
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

InChIKey:
XSAYZAUNJMRRIR-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6)cccc6

Functional groups:
cC(C)=O

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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: -0.387

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Chemical structure download