2-(2-bromo-1-phenylethylidene)propanedinitrile

• ChemBase ID: 82158
• Molecular Formular: C11H7BrN2
• Molecular Mass: 247.09068
• Monoisotopic Mass: 245.97926023
• SMILES: N#CC(=C(c1ccccc1)CBr)C#N
• Canonical SMILES: BrCC(=C(C#N)C#N)c1ccccc1
• InChI: InChI=1S/C11H7BrN2/c12-6-11(10(7-13)8-14)9-4-2-1-3-5-9/h1-5H,6H2
• InChIKey: BPAMXRJMUZGKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-1-phenylethylidene)propanedinitrile
• IUPAC Traditional name: 2-(2-bromo-1-phenylethylidene)propanedinitrile
• Synonyms: 2-(2-bromo-1-phenylethylidene)malononitrile

Database IDs

• MDL Number: MFCD00465892
• PubChem SID: 162069277
• PubChem CID: 2778172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.731271
• LogD (pH = 7.4): 2.731271
• Log P: 2.731271
• Molar Refractivity: 59.184 cm^3
• Polarizability: 21.722424 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true