2-cyano-N-(1-methoxypropan-2-yl)acetamide

• ChemBase ID: 231431
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N#CCC(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)CC#N)C
• InChI: InChI=1S/C7H12N2O2/c1-6(5-11-2)9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10)
• InChIKey: ZBWKHRRVPJVXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(1-methoxypropan-2-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(1-methoxypropan-2-yl)acetamide
• Synonyms: 2-Cyano-N-(2-methoxy-1-methyl-ethyl)-acetamide

Database IDs

• MDL Number: MFCD03969501
• PubChem SID: 164287341
• PubChem CID: 3371821

CALCULATED PROPERTIES

• Acid pKa: 8.455226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48731256
• LogD (pH = 7.4): -0.5231645
• Log P: -0.48683542
• Molar Refractivity: 40.1483 cm^3
• Polarizability: 15.421715 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): -0.817

Product Information

• Purity: 95%