6-nitrocinnolin-4-ol

• ChemBase ID: 292360
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: Oc1cnnc2ccc(cc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(O)cnn2
• InChI: InChI=1S/C8H5N3O3/c12-8-4-9-10-7-2-1-5(11(13)14)3-6(7)8/h1-4H,(H,10,12)
• InChIKey: KHKIQKVEMYQXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitrocinnolin-4-ol
• IUPAC Traditional name: 6-nitrocinnolin-4-ol
• Synonyms: 6-Nitrocinnolin-4-ol

Database IDs

• CAS Number: 7387-19-1
• PubChem SID: 180677891
• PubChem CID: 15618455

CALCULATED PROPERTIES

• Acid pKa: 7.824515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78552026
• LogD (pH = 7.4): 0.6528144
• Log P: 0.7875494
• Molar Refractivity: 48.144 cm^3
• Polarizability: 18.558638 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%