4-[(4-amino-3-nitrophenyl)methyl]-2-nitroaniline

• ChemBase ID: 120335
• Molecular Formular: C13H12N4O4
• Molecular Mass: 288.25878
• Monoisotopic Mass: 288.08585488
• SMILES: [N+](=O)(c1c(ccc(c1)Cc1cc([N+](=O)[O-])c(cc1)N)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)Cc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C13H12N4O4/c14-10-3-1-8(6-12(10)16(18)19)5-9-2-4-11(15)13(7-9)17(20)21/h1-4,6-7H,5,14-15H2
• InChIKey: WJLPZRZKWVPCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3-nitrophenyl)methyl]-2-nitroaniline
• IUPAC Traditional name: 4-[(4-amino-3-nitrophenyl)methyl]-2-nitroaniline
• Synonyms: 4,4'-methylenebis(2-nitroaniline)

Database IDs

• PubChem SID: 162214688
• PubChem CID: 87127

CALCULATED PROPERTIES

• Acid pKa: 16.079369
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5871544
• LogD (pH = 7.4): 3.5871563
• Log P: 3.5871563
• Molar Refractivity: 79.8454 cm^3
• Polarizability: 27.766666 Å^3
• Polar Surface Area: 143.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true