2-chloro-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide

• ChemBase ID: 252378
• Molecular Formular: C12H12Cl2N2O
• Molecular Mass: 271.14248
• Monoisotopic Mass: 270.03266837
• SMILES: c1(N(C(=O)CCl)CCC#N)cc(c(cc1)Cl)C
• Canonical SMILES: N#CCCN(c1ccc(c(c1)C)Cl)C(=O)CCl
• InChI: InChI=1S/C12H12Cl2N2O/c1-9-7-10(3-4-11(9)14)16(6-2-5-15)12(17)8-13/h3-4,7H,2,6,8H2,1H3
• InChIKey: QSEAHGVSAVAQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
• Synonyms: 2-chloro-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide

Database IDs

• MDL Number: MFCD09802025
• PubChem SID: 164308288
• PubChem CID: 25323361

CALCULATED PROPERTIES

• Acid pKa: 16.783098
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.502777
• LogD (pH = 7.4): 2.502777
• Log P: 2.502777
• Molar Refractivity: 68.3994 cm^3
• Polarizability: 26.086323 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%