2,3-dimethyl-6-nitro-2H-indazole

• ChemBase ID: 63279
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12ccc([N+](=O)[O-])cc1nn(C)c2C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nn(c2C)C
• InChI: InChI=1S/C9H9N3O2/c1-6-8-4-3-7(12(13)14)5-9(8)10-11(6)2/h3-5H,1-2H3
• InChIKey: JHGRUPGVUMAQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-nitro-2H-indazole
• IUPAC Traditional name: 2,3-dimethyl-6-nitroindazole
• Synonyms: 2,3-Dimethyl-6-nitro-1H-indazole

Database IDs

• CAS Number: 444731-73-1
• MDL Number: MFCD10703326
• PubChem SID: 162029018
• PubChem CID: 10465149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9159746
• LogD (pH = 7.4): 1.9159784
• Log P: 1.9159784
• Molar Refractivity: 63.514 cm^3
• Polarizability: 20.033712 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%