4-bromo-2,7-dimethyl-2H-indazole

• ChemBase ID: 88197
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: n1c2c(ccc(c2cn1C)Br)C
• Canonical SMILES: Cn1nc2c(c1)c(Br)ccc2C
• InChI: InChI=1S/C9H9BrN2/c1-6-3-4-8(10)7-5-12(2)11-9(6)7/h3-5H,1-2H3
• InChIKey: YPDXDWNYMHERND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,7-dimethyl-2H-indazole
• IUPAC Traditional name: 4-bromo-2,7-dimethylindazole
• Synonyms: 4-Bromo-2,7-dimethyl-2H-indazole

Database IDs

• PubChem SID: 162104636
• PubChem CID: 44119466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0585895
• LogD (pH = 7.4): 3.0586069
• Log P: 3.0586069
• Molar Refractivity: 63.7036 cm^3
• Polarizability: 20.876015 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant