N-(2-cyanoethyl)acetamide

• ChemBase ID: 242071
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: N#CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCC#N
• InChI: InChI=1S/C5H8N2O/c1-5(8)7-4-2-3-6/h2,4H2,1H3,(H,7,8)
• InChIKey: BCCCXAYKRGNVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyanoethyl)acetamide
• IUPAC Traditional name: N-(2-cyanoethyl)acetamide
• Synonyms: N-(2-cyanoethyl)acetamide

Database IDs

• MDL Number: MFCD00038550
• PubChem SID: 164297981
• PubChem CID: 15084875

CALCULATED PROPERTIES

• Acid pKa: 13.35013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0336674
• LogD (pH = 7.4): -1.0336678
• Log P: -1.0336673
• Molar Refractivity: 29.1259 cm^3
• Polarizability: 11.028736 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.131

Product Information

• Purity: 95%