2-(3-chloro-3-phenylprop-2-en-1-ylidene)propanedinitrile

• ChemBase ID: 81881
• Molecular Formular: C12H7ClN2
• Molecular Mass: 214.65038
• Monoisotopic Mass: 214.02977591
• SMILES: N#CC(=C/C=C(/c1ccccc1)\Cl)C#N
• Canonical SMILES: N#CC(=C/C=C(/c1ccccc1)\Cl)C#N
• InChI: InChI=1S/C12H7ClN2/c13-12(7-6-10(8-14)9-15)11-4-2-1-3-5-11/h1-7H
• InChIKey: AMXZIDAMUMHHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-3-phenylprop-2-en-1-ylidene)propanedinitrile
• IUPAC Traditional name: 2-(3-chloro-3-phenylprop-2-en-1-ylidene)propanedinitrile
• Synonyms: 2-(3-chloro-3-phenylprop-2-enylidene)malononitrile

Database IDs

• MDL Number: MFCD00219392
• PubChem SID: 162069000
• PubChem CID: 736637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8538392
• LogD (pH = 7.4): 2.8538392
• Log P: 2.8538392
• Molar Refractivity: 62.1276 cm^3
• Polarizability: 22.471233 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true