2-azido-N-(2-benzoyl-4-nitrophenyl)acetamide

• ChemBase ID: 160979
• Molecular Formular: C15H11N5O4
• Molecular Mass: 325.27894
• Monoisotopic Mass: 325.08110386
• SMILES: c1(ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-])NC(=O)CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCC(=O)Nc1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H11N5O4/c16-19-17-9-14(21)18-13-7-6-11(20(23)24)8-12(13)15(22)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,21)
• InChIKey: ZIXZKDFJNXQQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-N-(2-benzoyl-4-nitrophenyl)acetamide
• IUPAC Traditional name: 2-azido-N-(2-benzoyl-4-nitrophenyl)acetamide
• Synonyms: 2-Azido-N-(2-benzoyl-4-nitrophenyl)acetamide

Database IDs

• CAS Number: 58077-08-0
• PubChem SID: 162255114
• PubChem CID: 13345167

CALCULATED PROPERTIES

• Acid pKa: 11.768633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.149344
• LogD (pH = 7.4): 3.1493266
• Log P: 3.2633898
• Molar Refractivity: 86.8159 cm^3
• Polarizability: 31.067377 Å^3
• Polar Surface Area: 121.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A822100

Intermediate for the preparation of Nitrazepam.