5-nitrobenzene-1,3-diamine

• ChemBase ID: 58447
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1c(cc(cc1N)[N+](=O)[O-])N
• Canonical SMILES: Nc1cc(cc(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2
• InChIKey: DFWXYHZQNLIBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrobenzene-1,3-diamine
• IUPAC Traditional name: 5-nitrobenzene-1,3-diamine
• Synonyms: 5-Nitrobenzene-1,3-diamine

Database IDs

• CAS Number: 5042-55-7
• MDL Number: MFCD00025291
• PubChem SID: 162063210
• PubChem CID: 21134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2538795
• LogD (pH = 7.4): 0.2553592
• Log P: 0.2553781
• Molar Refractivity: 42.7835 cm^3
• Polarizability: 14.527558 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false