Summary

IMPPAT Phytochemical identifier: IMPHY000004

Phytochemical name: 1,3-Dimethylnaphthalene

Synonymous chemical names:
1,3 -dimethylnaphthalene, 1,3-diemthyl-naphthalene, 1,3-dimethylnaphthalene

External chemical identifiers:
CID:11327, ChEMBL:CHEMBL370524, ChEBI:48614, ZINC:ZINC000001694147, FDASRS:3RY1AV3CER, SureChEMBL:SCHEMBL598829, MolPort-001-787-032

---

Chemical structure information

SMILES:
Cc1cc2ccccc2c(c1)C

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

InChIKey:
QHJMFSMPSZREIF-UHFFFAOYSA-N

DeepSMILES:
Ccccccccc6cc%10)C

---

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-Likeness score: -0.374

---

Chemical structure download