N-(2-oxopropyl)acetamide

• ChemBase ID: 815825
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C(C(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)C
• InChI: InChI=1S/C5H9NO2/c1-4(7)3-6-5(2)8/h3H2,1-2H3,(H,6,8)
• InChIKey: SICIPBMLFSQZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxopropyl)acetamide
• IUPAC Traditional name: N-(2-oxopropyl)acetamide
• Synonyms: 1-ACETAMIDO-ACETONE

Database IDs

• CAS Number: 7737-16-8

CALCULATED PROPERTIES

• Acid pKa: 13.774893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.99900347
• LogD (pH = 7.4): -0.9990036
• Log P: -0.9990034
• Molar Refractivity: 28.9983 cm^3
• Polarizability: 11.2685585 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%