3-methyl-5,7-dinitro-1H-indazole

• ChemBase ID: 806469
• Molecular Formular: C8H6N4O4
• Molecular Mass: 222.15764
• Monoisotopic Mass: 222.03890469
• SMILES: c1(n[nH]c2c(cc(cc12)[N+](=O)[O-])[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc2c(C)n[nH]c2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O4/c1-4-6-2-5(11(13)14)3-7(12(15)16)8(6)10-9-4/h2-3H,1H3,(H,9,10)
• InChIKey: QDAOOFJLFDRTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5,7-dinitro-1H-indazole
• IUPAC Traditional name: 3-methyl-5,7-dinitro-1H-indazole
• Synonyms: 3-METHYL-5,7-DINITRO-1H-INDAZOLE

Database IDs

• CAS Number: 647853-23-4

CALCULATED PROPERTIES

• Acid pKa: 10.108108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3076308
• LogD (pH = 7.4): 1.3068173
• Log P: 1.3076463
• Molar Refractivity: 53.3056 cm^3
• Polarizability: 20.254492 Å^3
• Polar Surface Area: 114.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%