ethyl 3-cyano-2-oxopropanoate

• ChemBase ID: 795850
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: C(=O)(C(=O)CC#N)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC#N
• InChI: InChI=1S/C6H7NO3/c1-2-10-6(9)5(8)3-4-7/h2-3H2,1H3
• InChIKey: XGTZSVQFCSDHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-2-oxopropanoate
• IUPAC Traditional name: ethyl 3-cyano-2-oxopropanoate
• Synonyms: Ethyl 3-cyano-2-oxopropanoate; 3-Cyano-2-oxo-propionic acid ethyl ester

Database IDs

• CAS Number: 53544-13-1; 56290-86-9

CALCULATED PROPERTIES

• Acid pKa: 8.523101
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7516754
• LogD (pH = 7.4): 0.7205811
• Log P: 0.75208664
• Molar Refractivity: 32.8308 cm^3
• Polarizability: 12.590737 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%