methyl 2-cyano-3-phenylprop-2-enoate

• ChemBase ID: 109762
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: COC(=O)/C(=C\c1ccccc1)/C#N
• Canonical SMILES: COC(=O)/C(=C\c1ccccc1)/C#N
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: XLNFLJOWTRDNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-3-phenylprop-2-enoate
• IUPAC Traditional name: methyl 2-cyano-3-phenylprop-2-enoate
• Synonyms: METHYL α-CYANO-β-PHENYLACRYLATE

Database IDs

• PubChem SID: 162106314
• PubChem CID: 7290268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3271723
• LogD (pH = 7.4): 2.3271723
• Log P: 2.3271723
• Molar Refractivity: 52.8826 cm^3
• Polarizability: 19.969803 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212484

MP Biomedicals Rare Chemical collection