2-chloro-N-(3-chloro-5-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 72099
• Molecular Formular: C11H13Cl2NO2
• Molecular Mass: 262.13242
• Monoisotopic Mass: 261.03233402
• SMILES: c1(NC(=O)C(Cl)C)c(c(cc(c1)OC)Cl)C
• Canonical SMILES: COc1cc(NC(=O)C(Cl)C)c(c(c1)Cl)C
• InChI: InChI=1S/C11H13Cl2NO2/c1-6-9(13)4-8(16-3)5-10(6)14-11(15)7(2)12/h4-5,7H,1-3H3,(H,14,15)
• InChIKey: XJGVEJFPPSWFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-5-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-5-methoxy-2-methylphenyl)propanamide
• Synonyms: 2-Chloro-N-(3-chloro-5-methoxy-2-methylphenyl)propanamide

Database IDs

• PubChem SID: 162103979
• PubChem CID: 71299945

CALCULATED PROPERTIES

• Acid pKa: 12.860094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.276859
• LogD (pH = 7.4): 3.2768576
• Log P: 3.276859
• Molar Refractivity: 66.4773 cm^3
• Polarizability: 25.099339 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT