methyl (2Z)-2-cyano-3-methoxybut-2-enoate

• ChemBase ID: 804458
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C/C(=C(/C(=O)OC)\C#N)/OC
• Canonical SMILES: N#C/C(=C(/OC)\C)/C(=O)OC
• InChI: InChI=1S/C7H9NO3/c1-5(10-2)6(4-8)7(9)11-3/h1-3H3/b6-5-
• InChIKey: QGXIHUUUMUYXFA-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-cyano-3-methoxybut-2-enoate
• IUPAC Traditional name: methyl (2Z)-2-cyano-3-methoxybut-2-enoate
• Synonyms: METHYL 2-CYANO-3-METHOXYCROTONATE

Database IDs

• CAS Number: 89776-71-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3187876
• LogD (pH = 7.4): 0.3187876
• Log P: 0.3187876
• Molar Refractivity: 39.6621 cm^3
• Polarizability: 14.755203 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%