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

• ChemBase ID: 36828
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c(cccc1)OCC)NC(=O)CC#N
• Canonical SMILES: CCOc1ccccc1NC(=O)CC#N
• InChI: InChI=1S/C11H12N2O2/c1-2-15-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: XMENNTQSJXXKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150623
• PubChem SID: 161000135
• PubChem CID: 2341877

CALCULATED PROPERTIES

• Acid pKa: 9.035521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3601438
• LogD (pH = 7.4): 1.3503426
• Log P: 1.3602701
• Molar Refractivity: 57.4562 cm^3
• Polarizability: 21.26204 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.448

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%