2-oxobutanamide

• ChemBase ID: 245628
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C(=O)(C(=O)CC)N
• Canonical SMILES: CCC(=O)C(=O)N
• InChI: InChI=1S/C4H7NO2/c1-2-3(6)4(5)7/h2H2,1H3,(H2,5,7)
• InChIKey: RRMINFSIXCUCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxobutanamide
• IUPAC Traditional name: 2-oxobutanamide
• Synonyms: 2-oxobutanamide

Database IDs

• MDL Number: MFCD19203819
• PubChem SID: 164301538
• PubChem CID: 13378766

CALCULATED PROPERTIES

• Acid pKa: 13.954869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.040532812
• LogD (pH = 7.4): -0.040532704
• Log P: -0.040532812
• Molar Refractivity: 24.4388 cm^3
• Polarizability: 9.448477 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -1.627

Product Information

• Purity: 95%