2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 5310
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)C)C
• Canonical SMILES: O=C1C(=C(C)C(=O)c2c1cccc2)C
• InChI: InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3
• InChIKey: LGFDNUSAWCHVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-dimethylnaphthalene-1,4-dione
• Synonyms: 2,3-DIMETHYL-1,4-NAPHTHOQUINONE

Database IDs

• PubChem SID: 99444140; 160968739
• PubChem CID: 16615

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.285419
• LogD (pH = 7.4): 2.285419
• Log P: 2.285419
• Molar Refractivity: 54.8974 cm^3
• Polarizability: 20.50951 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.3
• LOG S: -2.78
• Solubility (Water): 3.12e-01 g/l

DETAILS

DrugBank - DB07669

Drug information: experimental