2-chloro-N-[4-(2-chloroacetamido)-3-nitrophenyl]acetamide

• ChemBase ID: 231896
• Molecular Formular: C10H9Cl2N3O4
• Molecular Mass: 306.10216
• Monoisotopic Mass: 304.99701114
• SMILES: c1([N+](=O)[O-])c(NC(=O)CCl)ccc(c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])NC(=O)CCl
• InChI: InChI=1S/C10H9Cl2N3O4/c11-4-9(16)13-6-1-2-7(14-10(17)5-12)8(3-6)15(18)19/h1-3H,4-5H2,(H,13,16)(H,14,17)
• InChIKey: GAKGUNXCSNEHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(2-chloroacetamido)-3-nitrophenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(2-chloroacetamido)-3-nitrophenyl]acetamide
• Synonyms: 2-Chloro-N-[4-(2-chloro-acetylamino)-2-nitro-phenyl]-acetamide

Database IDs

• MDL Number: MFCD04610445
• PubChem SID: 164287806
• PubChem CID: 3456924

CALCULATED PROPERTIES

• Acid pKa: 11.26602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4633377
• LogD (pH = 7.4): 1.4632822
• Log P: 1.4633384
• Molar Refractivity: 72.6151 cm^3
• Polarizability: 25.921276 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%