2-nitro-N-(2-nitrophenyl)aniline

• ChemBase ID: 294109
• Molecular Formular: C12H9N3O4
• Molecular Mass: 259.21756
• Monoisotopic Mass: 259.05930578
• SMILES: [O-][N+](=O)c1c(Nc2c(cccc2)[N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O4/c16-14(17)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(18)19/h1-8,13H
• InChIKey: RENCFAVKFWOLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(2-nitrophenyl)aniline
• IUPAC Traditional name: 2-nitro-N-(2-nitrophenyl)aniline
• Synonyms: Bis(2-nitrophenyl)amine

Database IDs

• CAS Number: 18264-71-6
• PubChem SID: 180679640
• PubChem CID: 87533

CALCULATED PROPERTIES

• Acid pKa: 11.969357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5931396
• LogD (pH = 7.4): 4.5931287
• Log P: 4.59314
• Molar Refractivity: 67.1852 cm^3
• Polarizability: 24.848783 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%