3-nitro-1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate

• ChemBase ID: 89810
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: [nH]1cc(c2c1[n+](ccc2)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c2c1ccc[n+]2[O-]
• InChI: InChI=1S/C7H5N3O3/c11-9-3-1-2-5-6(10(12)13)4-8-7(5)9/h1-4,8H
• InChIKey: GQTWAGYNMJJEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate
• IUPAC Traditional name: 3-nitro-1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate
• Synonyms: 3-Nitro-1H-pyrrolo[2,3-b]pyridine 7-oxide; 3-Nitro-7-azaindole 7-oxide

Database IDs

• CAS Number: 74420-07-8
• PubChem SID: 162076666
• PubChem CID: 12646043

CALCULATED PROPERTIES

• Acid pKa: 9.6074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33031425
• LogD (pH = 7.4): 0.32776222
• Log P: 0.33034816
• Molar Refractivity: 44.9882 cm^3
• Polarizability: 16.406033 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Corrosive