2-cyano-N-methylacetamide

• ChemBase ID: 33414
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: N#CCC(=O)NC
• Canonical SMILES: CNC(=O)CC#N
• InChI: InChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h2H2,1H3,(H,6,7)
• InChIKey: LIHUTSFYFGCWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-methylacetamide
• IUPAC Traditional name: 2-cyano-N-methylacetamide
• Synonyms: N-(Cyanoacetyl)methylamine; 2-Cyano-N-methylacetamide; 2-Cyano-N-methyl-acetamide

Database IDs

• CAS Number: 6330-25-2
• MDL Number: MFCD00090119
• PubChem SID: 160996721
• PubChem CID: 80622

CALCULATED PROPERTIES

• Acid pKa: 8.474167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8568906
• LogD (pH = 7.4): -0.8911886
• Log P: -0.85643494
• Molar Refractivity: 24.686 cm^3
• Polarizability: 9.20643 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -1.421

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%