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

• ChemBase ID: 261267
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: N#CCC(=O)NCC#C
• Canonical SMILES: C#CCNC(=O)CC#N
• InChI: InChI=1S/C6H6N2O/c1-2-5-8-6(9)3-4-7/h1H,3,5H2,(H,8,9)
• InChIKey: UWMHFSKISKQAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09930675
• PubChem SID: 164317177
• PubChem CID: 18469579

CALCULATED PROPERTIES

• Acid pKa: 6.918499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6427802
• LogD (pH = 7.4): -1.1079607
• Log P: -0.6283519
• Molar Refractivity: 32.2662 cm^3
• Polarizability: 11.775192 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.821

Product Information

• Purity: 95%