methyl 4-nitro-1H-indazole-6-carboxylate

• ChemBase ID: 810664
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: c1n[nH]c2cc(cc(c12)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1cn[nH]2)C(=O)OC
• InChI: InChI=1S/C9H7N3O4/c1-16-9(13)5-2-7-6(4-10-11-7)8(3-5)12(14)15/h2-4H,1H3,(H,10,11)
• InChIKey: OIJKWHSNBQFGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitro-1H-indazole-6-carboxylate
• IUPAC Traditional name: methyl 4-nitro-1H-indazole-6-carboxylate
• Synonyms: METHYL-4-NITRO-1H-INDAZOLE-6-CARBOXYLATE

Database IDs

• CAS Number: 72922-61-3

CALCULATED PROPERTIES

• Acid pKa: 7.6793623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2369744
• LogD (pH = 7.4): 1.0618792
• Log P: 1.2397689
• Molar Refractivity: 54.4189 cm^3
• Polarizability: 21.006401 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%