3-bromo-1-methyl-5-nitro-1H-indazole

• ChemBase ID: 42841
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: c1(ccc2c(c1)c(nn2C)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(Br)nn2C
• InChI: InChI=1S/C8H6BrN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)8(9)10-11/h2-4H,1H3
• InChIKey: QWSNHRDLAUTWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 3-bromo-1-methyl-5-nitroindazole
• Synonyms: 3-Bromo-1-methyl-5-nitro-1H-indazole

Database IDs

• CAS Number: 74209-25-9
• MDL Number: MFCD09607930
• PubChem SID: 162047604
• PubChem CID: 9964977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3342423
• LogD (pH = 7.4): 2.3342426
• Log P: 2.3342426
• Molar Refractivity: 67.0788 cm^3
• Polarizability: 21.21891 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%