2-cyano-2-acetamidoacetamide

• ChemBase ID: 57877
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: C(NC(=O)C)(C#N)C(=O)N
• Canonical SMILES: N#CC(C(=O)N)NC(=O)C
• InChI: InChI=1S/C5H7N3O2/c1-3(9)8-4(2-6)5(7)10/h4H,1H3,(H2,7,10)(H,8,9)
• InChIKey: AYEWMEZOBFGNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-acetamidoacetamide
• IUPAC Traditional name: 2-cyano-2-acetamidoacetamide
• Synonyms: N~2~-acetyl-3-nitriloalaninamide

Database IDs

• MDL Number: MFCD02934706
• PubChem SID: 162062640
• PubChem CID: 537222

CALCULATED PROPERTIES

• Acid pKa: 7.166118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0914445
• LogD (pH = 7.4): -2.4363754
• Log P: -2.0833046
• Molar Refractivity: 32.2288 cm^3
• Polarizability: 12.354266 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false