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

• ChemBase ID: 121881
• Molecular Formular: C13H12N4O4
• Molecular Mass: 288.25878
• Monoisotopic Mass: 288.08585488
• SMILES: [N+](=O)(c1c(Cc2c([N+](=O)[O-])cc(N)cc2)ccc(c1)N)[O-]
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C13H12N4O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5,14-15H2
• InChIKey: KENYTAOVAUETRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26946-33-8
• MDL Number: MFCD00007264
• PubChem SID: 162216234
• PubChem CID: 97204

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2869098
• LogD (pH = 7.4): 2.2871532
• Log P: 2.2871563
• Molar Refractivity: 77.837 cm^3
• Polarizability: 27.765873 Å^3
• Polar Surface Area: 138.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true