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

• ChemBase ID: 79013
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: N#CCC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CC#N
• InChI: InChI=1S/C6H8N2O/c1-2-5-8-6(9)3-4-7/h2H,1,3,5H2,(H,8,9)
• InChIKey: MWBQAPDDXDMDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(prop-2-en-1-yl)acetamide
• Synonyms: N1-allyl-2-cyanoacetamide; N-Allyl-2-cyano-acetamide

Database IDs

• CAS Number: 30764-67-1
• MDL Number: MFCD00828742
• PubChem SID: 162043776
• PubChem CID: 350599

CALCULATED PROPERTIES

• Acid pKa: 8.458953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12565811
• LogD (pH = 7.4): -0.16121164
• Log P: -0.12518513
• Molar Refractivity: 33.8487 cm^3
• Polarizability: 12.609199 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.647

Product Information

• Purity: 95%