N-[4-(4-acetamido-3-nitrophenyl)-2-nitrophenyl]acetamide

• ChemBase ID: 166772
• Molecular Formular: C16H14N4O6
• Molecular Mass: 358.30556
• Monoisotopic Mass: 358.09133419
• SMILES: c1cc(c(cc1c1cc(c(cc1)NC(=O)C)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])c1ccc(c(c1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C16H14N4O6/c1-9(21)17-13-5-3-11(7-15(13)19(23)24)12-4-6-14(18-10(2)22)16(8-12)20(25)26/h3-8H,1-2H3,(H,17,21)(H,18,22)
• InChIKey: VGFDUXNDMUMYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-acetamido-3-nitrophenyl)-2-nitrophenyl]acetamide
• IUPAC Traditional name: N-[4-(4-acetamido-3-nitrophenyl)-2-nitrophenyl]acetamide
• Synonyms: 2',2'''-Dinitro-4',4'''-biacetanilide; N,N'-(3,3'-Dinitro[1,1'-biphenyl]-4,4'-diyl)bis-acetamide; Diacetyl-3,3'-Dinitrobenzidine

Database IDs

• CAS Number: 6378-90-1
• PubChem SID: 162260905
• PubChem CID: 4463245

CALCULATED PROPERTIES

• Log P: 1.9758602
• Molar Refractivity: 95.5696 cm^3
• Polarizability: 34.833843 Å^3
• Polar Surface Area: 149.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.387404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9758598
• LogD (pH = 7.4): 1.9758178

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid