2-chloro-5-nitrobenzene-1,4-diamine

• ChemBase ID: 81336
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: [N+](=O)(c1cc(c(cc1N)Cl)N)[O-]
• Canonical SMILES: Nc1cc([N+](=O)[O-])c(cc1Cl)N
• InChI: InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2
• InChIKey: VUNAQOGRLGNALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzene-1,4-diamine
• IUPAC Traditional name: 2-chloro-5-nitrobenzene-1,4-diamine
• Synonyms: 2-Chloro-5-nitro-1,4-phenylenediamine 97%

Database IDs

• CAS Number: 26196-45-2
• MDL Number: MFCD00190136
• PubChem SID: 162068455
• PubChem CID: 5484290

CALCULATED PROPERTIES

• Acid pKa: 17.653496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5089638
• LogD (pH = 7.4): 1.5094169
• Log P: 1.5094228
• Molar Refractivity: 47.5883 cm^3
• Polarizability: 16.491928 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true