2-[3-(4-bromophenyl)-3-chloroprop-2-en-1-ylidene]propanedinitrile

• ChemBase ID: 80233
• Molecular Formular: C12H6BrClN2
• Molecular Mass: 293.54644
• Monoisotopic Mass: 291.94028788
• SMILES: N#CC(=C/C=C(/c1ccc(cc1)Br)\Cl)C#N
• Canonical SMILES: N#CC(=C/C=C(/c1ccc(cc1)Br)\Cl)C#N
• InChI: InChI=1S/C12H6BrClN2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H
• InChIKey: KJKQFLURDRNVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829405
• PubChem SID: 162067353
• PubChem CID: 5708666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6225917
• LogD (pH = 7.4): 3.6225917
• Log P: 3.6225917
• Molar Refractivity: 69.7504 cm^3
• Polarizability: 25.296743 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true