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

• ChemBase ID: 89688
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: N#CC(=C/C=C/c1ccccc1)C#N
• Canonical SMILES: N#CC(=C/C=C/c1ccccc1)C#N
• InChI: InChI=1S/C12H8N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-8H
• InChIKey: BQOCYDLOAKZPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylprop-2-en-1-ylidene)propanedinitrile
• IUPAC Traditional name: 2-(3-phenylprop-2-en-1-ylidene)propanedinitrile
• Synonyms: 1,1-Dicyano-4-phenylbutadiene

Database IDs

• MDL Number: MFCD01578804
• PubChem SID: 162076551
• PubChem CID: 5354612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6997762
• LogD (pH = 7.4): 2.6997762
• Log P: 2.6997762
• Molar Refractivity: 57.4114 cm^3
• Polarizability: 20.668636 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant