N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoacetamide

• ChemBase ID: 229112
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c1(NC(=O)CC#N)c(cc(c(c1)C)Cl)OC
• Canonical SMILES: N#CCC(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C11H11ClN2O2/c1-7-5-9(14-11(15)3-4-13)10(16-2)6-8(7)12/h5-6H,3H2,1-2H3,(H,14,15)
• InChIKey: MIAAAQZKLKWUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoacetamide
• Synonyms: N-(4-Chloro-2-methoxy-5-methyl-phenyl)-2-cyano-acetamide

Database IDs

• MDL Number: MFCD02720723
• PubChem SID: 164285022
• PubChem CID: 2380489

CALCULATED PROPERTIES

• Acid pKa: 9.035419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.120802
• LogD (pH = 7.4): 2.1109984
• Log P: 2.1209283
• Molar Refractivity: 62.5536 cm^3
• Polarizability: 23.099947 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%