3-chloro-5-(4-chlorophenyl)cyclohex-2-en-1-one

• ChemBase ID: 81343
• Molecular Formular: C12H10Cl2O
• Molecular Mass: 241.1132
• Monoisotopic Mass: 240.0108703
• SMILES: O=C1C=C(CC(C1)c1ccc(cc1)Cl)Cl
• Canonical SMILES: ClC1=CC(=O)CC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10Cl2O/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9H,5-6H2
• InChIKey: NENCDWYLDXFQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(4-chlorophenyl)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-chloro-5-(4-chlorophenyl)cyclohex-2-en-1-one
• Synonyms: 3-chloro-5-(4-chlorophenyl)cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00104859
• PubChem SID: 162068462
• PubChem CID: 2777213

CALCULATED PROPERTIES

• Acid pKa: 17.193403
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.591741
• LogD (pH = 7.4): 3.591741
• Log P: 3.591741
• Molar Refractivity: 63.6593 cm^3
• Polarizability: 24.183973 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true