4-methoxy-5-nitro-1H-indazole

• ChemBase ID: 248341
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c1([N+](=O)[O-])c(c2c([nH]nc2)cc1)OC
• Canonical SMILES: COc1c(ccc2c1cn[nH]2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O3/c1-14-8-5-4-9-10-6(5)2-3-7(8)11(12)13/h2-4H,1H3,(H,9,10)
• InChIKey: GSFSIGXIWZWYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-nitro-1H-indazole
• IUPAC Traditional name: 4-methoxy-5-nitro-1H-indazole
• Synonyms: 4-methoxy-5-nitro-1H-indazole

Database IDs

• PubChem SID: 164304251
• PubChem CID: 71758449

CALCULATED PROPERTIES

• Acid pKa: 12.83652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0786073
• LogD (pH = 7.4): 1.0786189
• Log P: 1.0786206
• Molar Refractivity: 49.861 cm^3
• Polarizability: 19.050592 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%