methyl (2E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate

• ChemBase ID: 816150
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(=O)(OC)/C(=C/c1c(cccc1)OC)/C#N
• Canonical SMILES: COC(=O)/C(=C/c1ccccc1OC)/C#N
• InChI: InChI=1S/C12H11NO3/c1-15-11-6-4-3-5-9(11)7-10(8-13)12(14)16-2/h3-7H,1-2H3/b10-7+
• InChIKey: DZVSCNSIEXRTEV-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
• Synonyms: METHYL (2E)-2-CYANO-3-(2-METHOXYPHENYL)ACRYLATE

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.169501
• LogD (pH = 7.4): 2.169501
• Log P: 2.169501
• Molar Refractivity: 59.3458 cm^3
• Polarizability: 22.500002 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 98%