2-chloro-N-(3-chlorophenyl)-N-(2-cyanoethyl)acetamide

• ChemBase ID: 241422
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: N(c1cc(Cl)ccc1)(C(=O)CCl)CCC#N
• Canonical SMILES: N#CCCN(c1cccc(c1)Cl)C(=O)CCl
• InChI: InChI=1S/C11H10Cl2N2O/c12-8-11(16)15(6-2-5-14)10-4-1-3-9(13)7-10/h1,3-4,7H,2,6,8H2
• InChIKey: QOVLCWIMQANPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06366766
• PubChem SID: 164297332
• PubChem CID: 2578225

CALCULATED PROPERTIES

• Acid pKa: 16.78028
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9893557
• LogD (pH = 7.4): 1.9893557
• Log P: 1.9893557
• Molar Refractivity: 63.3582 cm^3
• Polarizability: 24.336483 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%