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

• ChemBase ID: 245327
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(#C)CNC(=O)CC
• Canonical SMILES: CCC(=O)NCC#C
• InChI: InChI=1S/C6H9NO/c1-3-5-7-6(8)4-2/h1H,4-5H2,2H3,(H,7,8)
• InChIKey: WQRUWIPOVKUKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14631308
• PubChem SID: 164301237
• PubChem CID: 12155512

CALCULATED PROPERTIES

• Acid pKa: 13.570675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.12200658
• LogD (pH = 7.4): 0.12200637
• Log P: 0.12200663
• Molar Refractivity: 31.5697 cm^3
• Polarizability: 11.895744 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%