4-methyl-5-nitro-1H-indazole

• ChemBase ID: 70990
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [nH]1ncc2c(c(ccc12)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1C)cn[nH]2
• InChI: InChI=1S/C8H7N3O2/c1-5-6-4-9-10-7(6)2-3-8(5)11(12)13/h2-4H,1H3,(H,9,10)
• InChIKey: AIFYSIHSUXTSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101420-67-1
• MDL Number: MFCD03787902
• PubChem SID: 162036698
• PubChem CID: 1489115

CALCULATED PROPERTIES

• Acid pKa: 12.939398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7497007
• LogD (pH = 7.4): 1.7497119
• Log P: 1.7497133
• Molar Refractivity: 47.4348 cm^3
• Polarizability: 18.267014 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%