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

• ChemBase ID: 291767
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: O=C(c1cc([N+](=O)[O-])cc2c1cn[nH]2)OC
• Canonical SMILES: COC(=O)c1cc(cc2c1cn[nH]2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c1-16-9(13)6-2-5(12(14)15)3-8-7(6)4-10-11-8/h2-4H,1H3,(H,10,11)
• InChIKey: HOJSKHUYDHPZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-nitro-1H-indazole-4-carboxylate
• IUPAC Traditional name: methyl 6-nitro-1H-indazole-4-carboxylate
• Synonyms: Methyl 6-nitro-1H-indazole-4-carboxylate

Database IDs

• CAS Number: 885518-55-8
• MDL Number: MFCD07781324
• PubChem SID: 180677298
• PubChem CID: 24728069

CALCULATED PROPERTIES

• Acid pKa: 7.6268854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2366161
• LogD (pH = 7.4): 1.0437827
• Log P: 1.2397689
• Molar Refractivity: 54.4189 cm^3
• Polarizability: 21.004116 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%