2-cyano-N-(2-phenoxyphenyl)acetamide

• ChemBase ID: 229106
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: N(C(=O)CC#N)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: N#CCC(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c16-11-10-15(18)17-13-8-4-5-9-14(13)19-12-6-2-1-3-7-12/h1-9H,10H2,(H,17,18)
• InChIKey: WZIFFGGGYXSVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-phenoxyphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-phenoxyphenyl)acetamide
• Synonyms: 2-Cyano-N-(2-phenoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02724570
• PubChem SID: 164285016
• PubChem CID: 2360620

CALCULATED PROPERTIES

• Acid pKa: 9.034768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.661294
• LogD (pH = 7.4): 2.6514761
• Log P: 2.6614206
• Molar Refractivity: 72.4852 cm^3
• Polarizability: 27.217516 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%