2-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]propanedinitrile

• ChemBase ID: 83739
• Molecular Formular: C12H6Cl2N2
• Molecular Mass: 249.09544
• Monoisotopic Mass: 247.99080356
• SMILES: N#CC(=C/C=C(/c1ccc(cc1)Cl)\Cl)C#N
• Canonical SMILES: N#CC(=C/C=C(/c1ccc(cc1)Cl)\Cl)C#N
• InChI: InChI=1S/C12H6Cl2N2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H
• InChIKey: OOQYSQNSVIKCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[3-chloro-3-(4-chlorophenyl)prop-2-en-1-ylidene]propanedinitrile
• Synonyms: 2-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]malononitrile

Database IDs

• MDL Number: MFCD00179271
• PubChem SID: 162070856
• PubChem CID: 5473313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4578838
• LogD (pH = 7.4): 3.4578838
• Log P: 3.4578838
• Molar Refractivity: 66.9324 cm^3
• Polarizability: 24.360722 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true