2-cyano-N-(2-methoxyphenyl)acetamide

• ChemBase ID: 229145
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N(C(=O)CC#N)c1c(OC)cccc1
• Canonical SMILES: N#CCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C10H10N2O2/c1-14-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: DGWPHCCSFWYGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-methoxyphenyl)acetamide
• Synonyms: 2-Cyano-N-(2-methoxy-phenyl)-acetamide

Database IDs

• CAS Number: 63631-09-4
• MDL Number: MFCD01337492
• PubChem SID: 164285055
• PubChem CID: 693173

CALCULATED PROPERTIES

• Acid pKa: 9.035558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0033358
• LogD (pH = 7.4): 0.9935355
• Log P: 1.0034622
• Molar Refractivity: 52.7076 cm^3
• Polarizability: 19.426847 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 90°C
• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%