N-butyl-2-cyanoacetamide

• ChemBase ID: 84621
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N#CCC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CC#N
• InChI: InChI=1S/C7H12N2O/c1-2-3-6-9-7(10)4-5-8/h2-4,6H2,1H3,(H,9,10)
• InChIKey: MGZNARROBKPUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-cyanoacetamide
• IUPAC Traditional name: N-butyl-2-cyanoacetamide
• Synonyms: N1-butyl-2-cyanoacetamide; N-butyl-2-cyanoacetamide

Database IDs

• CAS Number: 39581-21-0
• MDL Number: MFCD00277934
• PubChem SID: 162071737
• PubChem CID: 255865

CALCULATED PROPERTIES

• Acid pKa: 8.490139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46702188
• LogD (pH = 7.4): 0.43368325
• Log P: 0.46746406
• Molar Refractivity: 38.5596 cm^3
• Polarizability: 14.688971 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%