2-amino-5-nitro-N-phenylbenzamide

• ChemBase ID: 52033
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])N)Nc1ccccc1
• Canonical SMILES: Nc1ccc(cc1C(=O)Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11N3O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,17)
• InChIKey: INKGKPCLQCFQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-nitro-N-phenylbenzamide
• IUPAC Traditional name: 2-amino-5-nitro-N-phenylbenzamide
• Synonyms: 2-Amino-5-nitrobenzanilide

Database IDs

• CAS Number: 30481-54-0
• MDL Number: MFCD00017038
• PubChem SID: 162056796
• PubChem CID: 520479

CALCULATED PROPERTIES

• Acid pKa: 11.920428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8261886
• LogD (pH = 7.4): 2.8261764
• Log P: 2.8261888
• Molar Refractivity: 73.6166 cm^3
• Polarizability: 25.958286 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false