2-cyano-N-(4-ethoxyphenyl)acetamide

• ChemBase ID: 229130
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N#CCC(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC#N
• InChI: InChI=1S/C11H12N2O2/c1-2-15-10-5-3-9(4-6-10)13-11(14)7-8-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: OVLKYXWCLMCKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(4-ethoxyphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(4-ethoxyphenyl)acetamide
• Synonyms: 2-Cyano-N-(4-ethoxy-phenyl)-acetamide

Database IDs

• CAS Number: 51838-07-4
• MDL Number: MFCD02194318
• PubChem SID: 164285040
• PubChem CID: 359811

CALCULATED PROPERTIES

• Acid pKa: 9.054241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3601491
• LogD (pH = 7.4): 1.3507564
• Log P: 1.3602701
• Molar Refractivity: 57.4562 cm^3
• Polarizability: 21.260025 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 100°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%