N-(3-cyanophenyl)-2-methoxyacetamide

• ChemBase ID: 255187
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N#Cc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C10H10N2O2/c1-14-7-10(13)12-9-4-2-3-8(5-9)6-11/h2-5H,7H2,1H3,(H,12,13)
• InChIKey: GMWUKAINGLEYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(3-cyanophenyl)-2-methoxyacetamide
• Synonyms: N-(3-cyanophenyl)-2-methoxyacetamide

Database IDs

• MDL Number: MFCD07751787
• PubChem SID: 164311097
• PubChem CID: 24697217

CALCULATED PROPERTIES

• Acid pKa: 12.707485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8929308
• LogD (pH = 7.4): 0.8929288
• Log P: 0.8929308
• Molar Refractivity: 53.096 cm^3
• Polarizability: 19.583181 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%