2-cyano-N-ethylacetamide

• ChemBase ID: 80854
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: N(CC)C(=O)CC#N
• Canonical SMILES: CCNC(=O)CC#N
• InChI: InChI=1S/C5H8N2O/c1-2-7-5(8)3-4-6/h2-3H2,1H3,(H,7,8)
• InChIKey: VARXTXAOJGBDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-ethylacetamide
• IUPAC Traditional name: cyano-acetic acid benzylamide
• Synonyms: 3-(Ethylamino)-3-oxopropanenitrile; 2-Cyano-N-ethylacetamide

Database IDs

• CAS Number: 15029-36-4
• MDL Number: MFCD00118415
• PubChem SID: 162067973
• PubChem CID: 270362

CALCULATED PROPERTIES

• Acid pKa: 9.683783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4996522
• LogD (pH = 7.4): -0.5016234
• Log P: -0.499627
• Molar Refractivity: 29.4346 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

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Harmful