N-acetyl-2-cyanoacetamide

• ChemBase ID: 82835
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: N(C(=O)CC#N)C(=O)C
• Canonical SMILES: CC(=O)NC(=O)CC#N
• InChI: InChI=1S/C5H6N2O2/c1-4(8)7-5(9)2-3-6/h2H2,1H3,(H,7,8,9)
• InChIKey: KRLSYGUEXUKMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-acetyl-2-cyanoacetamide
• IUPAC Traditional name: N-acetyl-2-cyanoacetamide
• Synonyms: N1-acetyl-2-cyanoacetamide

Database IDs

• MDL Number: MFCD00209226
• PubChem SID: 162069954
• PubChem CID: 235107

CALCULATED PROPERTIES

• Acid pKa: 7.9910398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0928864
• LogD (pH = 7.4): -1.1893715
• Log P: -1.0915027
• Molar Refractivity: 29.3552 cm^3
• Polarizability: 11.183336 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true