ethyl 2-carbamoyl-2-cyanoacetate

• ChemBase ID: 266765
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: C(C(=O)N)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(C(=O)N)C#N
• InChI: InChI=1S/C6H8N2O3/c1-2-11-6(10)4(3-7)5(8)9/h4H,2H2,1H3,(H2,8,9)
• InChIKey: BPBVVBITKHLJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamoyl-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-carbamoyl-2-cyanoacetate
• Synonyms: ethyl 2-carbamoyl-2-cyanoacetate

Database IDs

• MDL Number: MFCD09837448
• PubChem SID: 164322675
• PubChem CID: 13859823

CALCULATED PROPERTIES

• Acid pKa: 9.477612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6093852
• LogD (pH = 7.4): -0.6084828
• Log P: -0.8427301
• Molar Refractivity: 35.5987 cm^3
• Polarizability: 13.76125 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -1.492

Product Information

• Purity: 95%