2-cyano-N-(2-methylpropyl)acetamide

• ChemBase ID: 252204
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N#CCC(=O)NCC(C)C
• Canonical SMILES: N#CCC(=O)NCC(C)C
• InChI: InChI=1S/C7H12N2O/c1-6(2)5-9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10)
• InChIKey: YCGSMOIWEZRTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-methylpropyl)acetamide
• Synonyms: 2-cyano-N-isobutylacetamide

Database IDs

• CAS Number: 51838-01-8
• MDL Number: MFCD03362173
• PubChem SID: 164308114
• PubChem CID: 4586567

CALCULATED PROPERTIES

• Acid pKa: 8.489039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38742495
• LogD (pH = 7.4): 0.35400736
• Log P: 0.38786823
• Molar Refractivity: 38.4302 cm^3
• Polarizability: 14.688971 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%