2,4-dinitro-N-(4-nitrophenyl)aniline

• ChemBase ID: 83319
• Molecular Formular: C12H8N4O6
• Molecular Mass: 304.21512
• Monoisotopic Mass: 304.044384
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Nc1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H8N4O6/c17-14(18)9-3-1-8(2-4-9)13-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,13H
• InChIKey: MQZAHSOZWFOSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-N-(4-nitrophenyl)aniline
• IUPAC Traditional name: 2,4-dinitro-N-(4-nitrophenyl)aniline
• Synonyms: N1-(4-nitrophenyl)-2,4-dinitroaniline

Database IDs

• MDL Number: MFCD00099134
• PubChem SID: 162070438
• PubChem CID: 13774

CALCULATED PROPERTIES

• Acid pKa: 13.436579
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.533124
• LogD (pH = 7.4): 4.533124
• Log P: 4.533124
• Molar Refractivity: 76.5183 cm^3
• Polarizability: 26.868824 Å^3
• Polar Surface Area: 149.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true