2-amino-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide

• ChemBase ID: 159967
• Molecular Formular: C15H12ClN3O4
• Molecular Mass: 333.72648
• Monoisotopic Mass: 333.05163356
• SMILES: c1c(c(ccc1[N+](=O)[O-])NC(=O)CN)C(=O)c1ccccc1Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H12ClN3O4/c16-12-4-2-1-3-10(12)15(21)11-7-9(19(22)23)5-6-13(11)18-14(20)8-17/h1-7H,8,17H2,(H,18,20)
• InChIKey: VDWHFAAXPZFFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide
• IUPAC Traditional name: 2-amino-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide
• Synonyms: 2-(2-Aminoacetamido)-2'-chloro-5-nitrobenzophenone; 2-Amino-2'-(o-chlorobenzoyl)-4'-nitroacetanilide; 2-Amino-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide(Clonazepam Impurity)

Database IDs

• CAS Number: 17714-02-2
• PubChem SID: 162254102
• PubChem CID: 3023245

CALCULATED PROPERTIES

• Acid pKa: 11.840236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7299085
• LogD (pH = 7.4): 2.4108334
• Log P: 2.9402082
• Molar Refractivity: 86.9857 cm^3
• Polarizability: 32.197834 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603650

An impurity of Clonazepam (C587080).

REFERENCES

• Danswan, G. et al.: Eur. J. Med. Chem., 20, 541 (1985)