5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienamide

• ChemBase ID: 83039
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)N
• Canonical SMILES: N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)N
• InChI: InChI=1S/C12H8Cl2N2O/c13-10-4-1-8(2-5-10)11(14)6-3-9(7-15)12(16)17/h1-6H,(H2,16,17)
• InChIKey: QOQMSTNLZICRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienamide
• IUPAC Traditional name: 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienamide
• Synonyms: 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienamide

Database IDs

• MDL Number: MFCD02180479
• PubChem SID: 162070158
• PubChem CID: 5709095

CALCULATED PROPERTIES

• Acid pKa: 8.538204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.426675
• LogD (pH = 7.4): 2.4518433
• Log P: 2.4263258
• Molar Refractivity: 69.7753 cm^3
• Polarizability: 25.750795 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true