N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide

• ChemBase ID: 229149
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: N#CCC(=O)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: N#CCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C10H9ClN2O2/c1-15-9-3-2-7(6-8(9)11)13-10(14)4-5-12/h2-3,6H,4H2,1H3,(H,13,14)
• InChIKey: LVBZGBGZBJPXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
• Synonyms: N-(3-Chloro-4-methoxy-phenyl)-2-cyano-acetamide

Database IDs

• MDL Number: MFCD03478346
• PubChem SID: 164285059
• PubChem CID: 3854691

CALCULATED PROPERTIES

• Acid pKa: 9.053096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6073855
• LogD (pH = 7.4): 1.5979683
• Log P: 1.6075069
• Molar Refractivity: 57.5124 cm^3
• Polarizability: 21.365747 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%