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

• ChemBase ID: 121829
• Molecular Formular: C10H4Cl2O2
• Molecular Mass: 227.04356
• Monoisotopic Mass: 225.95883473
• SMILES: C1(=C(c2c(C(=O)C1=O)cccc2)Cl)Cl
• Canonical SMILES: O=C1C(=O)C(=C(c2c1cccc2)Cl)Cl
• InChI: InChI=1S/C10H4Cl2O2/c11-7-5-3-1-2-4-6(5)9(13)10(14)8(7)12/h1-4H
• InChIKey: JDQAAXMSEQPHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: 3,4-dichloronaphthalene-1,2-dione
• Synonyms: 3,4-dichloronaphthalene-1,2-dione

Database IDs

• PubChem SID: 162216182
• PubChem CID: 595921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7493145
• LogD (pH = 7.4): 2.7493145
• Log P: 2.7493145
• Molar Refractivity: 55.6725 cm^3
• Polarizability: 20.67079 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true