(2Z)-2-cyano-3-(2-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 801297
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: C(=O)(O)/C(=C\c1c(cccc1)OC)/C#N
• Canonical SMILES: N#C/C(=C/c1ccccc1OC)/C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-10-5-3-2-4-8(10)6-9(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b9-6-
• InChIKey: MLSFNPJOOCGHKT-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(2-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(2-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2Z)-2-CYANO-3-(2-METHOXYPHENYL)ACRYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.8448654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.496564
• LogD (pH = 7.4): -1.7351207
• Log P: 1.7902737
• Molar Refractivity: 54.5767 cm^3
• Polarizability: 20.417747 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%