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

• ChemBase ID: 80232
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: N#CC(=C/C=C(/c1ccc(cc1)OC)\Cl)C#N
• Canonical SMILES: COc1ccc(cc1)/C(=C/C=C(C#N)C#N)/Cl
• InChI: InChI=1S/C13H9ClN2O/c1-17-12-5-3-11(4-6-12)13(14)7-2-10(8-15)9-16/h2-7H,1H3
• InChIKey: YYKNVXUKXSZHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829404
• PubChem SID: 162067352
• PubChem CID: 5708665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.696168
• LogD (pH = 7.4): 2.696168
• Log P: 2.696168
• Molar Refractivity: 68.5908 cm^3
• Polarizability: 24.99782 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true