6-bromo-4-nitro-1H-indazole-3-carbaldehyde

• ChemBase ID: 290171
• Molecular Formular: C8H4BrN3O3
• Molecular Mass: 270.03966
• Monoisotopic Mass: 268.943603
• SMILES: O=Cc1n[nH]c2c1c([N+](=O)[O-])cc(Br)c2
• Canonical SMILES: O=Cc1n[nH]c2c1c(cc(c2)Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H4BrN3O3/c9-4-1-5-8(6(3-13)11-10-5)7(2-4)12(14)15/h1-3H,(H,10,11)
• InChIKey: MEBOPKMSYVDVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-nitro-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-4-nitro-1H-indazole-3-carbaldehyde
• Synonyms: 6-Bromo-4-nitro-1H-indazole-3-carbaldehyde

Database IDs

• CAS Number: 885518-61-6
• PubChem SID: 180675702
• PubChem CID: 24728259

CALCULATED PROPERTIES

• Acid pKa: 7.8947544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3903863
• LogD (pH = 7.4): 2.274878
• Log P: 2.3920898
• Molar Refractivity: 56.2152 cm^3
• Polarizability: 21.415915 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%