7-nitro-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 284710
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: c12c([N+](=O)[O-])ccc(c1non2)N
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)N
• InChI: InChI=1S/C6H4N4O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H,7H2
• InChIKey: YXKOGLINWAPXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 7-nitro-2,1,3-benzoxadiazol-4-amine
• Synonyms: 7-nitro-2,1,3-benzoxadiazol-4-amine

Database IDs

• MDL Number: MFCD00168449
• PubChem SID: 180670241
• PubChem CID: 601894

CALCULATED PROPERTIES

• Acid pKa: 15.541532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43432674
• LogD (pH = 7.4): 0.43432674
• Log P: 0.43432674
• Molar Refractivity: 44.1599 cm^3
• Polarizability: 16.09617 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%