2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one

• ChemBase ID: 126988
• Molecular Formular: C12H7Cl2NO2
• Molecular Mass: 268.09548
• Monoisotopic Mass: 266.98538383
• SMILES: ClC1=C/C(=N/c2ccc(O)cc2)/C=C(Cl)C1=O
• Canonical SMILES: ClC1=C/C(=N/c2ccc(cc2)O)/C=C(C1=O)Cl
• InChI: InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H
• InChIKey: CCBICDLNWJRFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: dichlorophenolindophenol
• Synonyms: 2,5-cyclohexadien-1-onedichloroindophenol2,6-dichloro-4-[(4-hydroxyphenyl)imino] -2,6-dichloroindophenol2,6-Dichloro-4-((4-hydroxyphenyl)imino) -2,5-cyclohexadien-1-one; Dichlorophenolindophenol

Database IDs

• CAS Number: 956-48-9
• PubChem SID: 162221311
• PubChem CID: 13726
• CHEBI ID: 945
• CHEMBL: 500871
• Chemspider ID: 10661857
• KEGG ID: C00102
• Wikipedia Title: Dichlorophenolindophenol

CALCULATED PROPERTIES

• Acid pKa: 8.84629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6600153
• LogD (pH = 7.4): 3.6450357
• Log P: 3.6602118
• Molar Refractivity: 71.3379 cm^3
• Polarizability: 25.290895 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true