Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015976

Phytochemical name: 2-Acetylnaphthalene

Synonymous chemical names:
2-acetyl-naphthalene, acetonaphthone

External chemical identifiers:
CID:CID_7122, ChEMBL:CHEMBL3183700, ChEBI:CHEBI:52364, ZINC:ZINC000000967335, FDASRS:21D49LOP2T, SureChEMBL:SCHEMBL43058, MolPort-000-871-225

---

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

Link to spectral information:
MSBNK-UFZ-WANA008925AF82PH, MSBNK-UFZ-WANA0089237762PH, MSBNK-UFZ-WANA0089213166PH, MSBNK-UFZ-WANA0089155BE0PH, MSBNK-UFZ-WANA008913D9F1PH, MSBNK-UFZ-WANA008911C9CFPH, MSBNK-UFZ-WANA008905070APH, MSBNK-UFZ-WANA008903B085PH, MSBNK-LCSB-LU124355, MSBNK-LCSB-LU124356, MSBNK-LCSB-LU124354, MSBNK-LCSB-LU124353, MSBNK-LCSB-LU124352, MSBNK-LCSB-LU124351, MSBNK-Athens_Univ-AU244606, MSBNK-UFZ-WANA008901AD6CPH

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

---

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

---

Chemical structure download