(2Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl chloride

• ChemBase ID: 121794
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: C(=C\c1ccc(cc1)OC)(\C(=O)Cl)/C#N
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)Cl)/C#N
• InChI: InChI=1S/C11H8ClNO2/c1-15-10-4-2-8(3-5-10)6-9(7-13)11(12)14/h2-6H,1H3/b9-6-
• InChIKey: UZSAZHVTRXUECQ-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl chloride
• Synonyms: (Z)-2-cyano-3-(4-methoxyphenyl)acryloyl chloride

Database IDs

• PubChem SID: 162216147
• PubChem CID: 7061785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3236032
• LogD (pH = 7.4): 2.3236032
• Log P: 2.3236032
• Molar Refractivity: 58.4352 cm^3
• Polarizability: 21.840229 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true