2-cyano-N-(propan-2-yl)acetamide

• ChemBase ID: 34593
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N#CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CC#N)C
• InChI: InChI=1S/C6H10N2O/c1-5(2)8-6(9)3-4-7/h5H,3H2,1-2H3,(H,8,9)
• InChIKey: LOAHXFVORLJMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-isopropylacetamide
• Synonyms: 2-Cyano-N-isopropylacetamide; N1-isopropyl-2-cyanoacetamide

Database IDs

• CAS Number: 52573-74-7
• MDL Number: MFCD00828755
• PubChem SID: 160997900
• PubChem CID: 735795

CALCULATED PROPERTIES

• Acid pKa: 9.773978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08307245
• LogD (pH = 7.4): -0.084674925
• Log P: -0.08305197
• Molar Refractivity: 33.8534 cm^3
• Polarizability: 12.856862 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false