4,5-dinitrobenzene-1,2-diamine

• ChemBase ID: 180094
• Molecular Formular: C6H6N4O4
• Molecular Mass: 198.13624
• Monoisotopic Mass: 198.03890469
• SMILES: c1(c(cc(c(c1)[N+](=O)[O-])[N+](=O)[O-])N)N
• Canonical SMILES: Nc1cc([N+](=O)[O-])c(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N4O4/c7-3-1-5(9(11)12)6(10(13)14)2-4(3)8/h1-2H,7-8H2
• InChIKey: PCSIZKSNIWJKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dinitrobenzene-1,2-diamine
• IUPAC Traditional name: 4,5-dinitrobenzene-1,2-diamine
• Synonyms: 4,5-Dinitrobenzene-1,2-diamine

Database IDs

• CAS Number: 32690-28-1
• PubChem SID: 164236004
• PubChem CID: 4441903

CALCULATED PROPERTIES

• Acid pKa: 18.095747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19536197
• LogD (pH = 7.4): 0.19536228
• Log P: 0.19536228
• Molar Refractivity: 50.1082 cm^3
• Polarizability: 16.590973 Å^3
• Polar Surface Area: 143.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true