N-(prop-2-yn-1-yl)acetamide

• ChemBase ID: 274268
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C(#C)CNC(=O)C
• Canonical SMILES: CC(=O)NCC#C
• InChI: InChI=1S/C5H7NO/c1-3-4-6-5(2)7/h1H,4H2,2H3,(H,6,7)
• InChIKey: GGOQYHOZFCWTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: N-(prop-2-yn-1-yl)acetamide
• Synonyms: N-(prop-2-yn-1-yl)acetamide

Database IDs

• MDL Number: MFCD14631295
• PubChem SID: 164330178
• PubChem CID: 240796

CALCULATED PROPERTIES

• Acid pKa: 13.505385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.57852924
• LogD (pH = 7.4): -0.57852954
• Log P: -0.57852924
• Molar Refractivity: 26.9428 cm^3
• Polarizability: 10.060162 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.478

Product Information

• Purity: 95%