N-(4-cyanophenyl)-2-methoxyacetamide

• ChemBase ID: 254324
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N#Cc1ccc(NC(=O)COC)cc1
• Canonical SMILES: COCC(=O)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C10H10N2O2/c1-14-7-10(13)12-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3,(H,12,13)
• InChIKey: JQEGATFWVGWGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyanophenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(4-cyanophenyl)-2-methoxyacetamide
• Synonyms: N-(4-cyanophenyl)-2-methoxyacetamide

Database IDs

• MDL Number: MFCD03576145
• PubChem SID: 164310234
• PubChem CID: 13622083

CALCULATED PROPERTIES

• Acid pKa: 12.764892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8929308
• LogD (pH = 7.4): 0.8929291
• Log P: 0.8929308
• Molar Refractivity: 53.096 cm^3
• Polarizability: 19.582804 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%