4-bromo-2,3-dimethyl-2H-indazole

• ChemBase ID: 88195
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: n1c2cccc(c2c(n1C)C)Br
• Canonical SMILES: Cn1nc2c(c1C)c(Br)ccc2
• InChI: InChI=1S/C9H9BrN2/c1-6-9-7(10)4-3-5-8(9)11-12(6)2/h3-5H,1-2H3
• InChIKey: DZHIUSSSKAQHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dimethyl-2H-indazole
• IUPAC Traditional name: 4-bromo-2,3-dimethylindazole
• Synonyms: 4-Bromo-2,3-dimethyl-2H-indazole

Database IDs

• PubChem SID: 162104554
• PubChem CID: 44119463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.744704
• LogD (pH = 7.4): 2.7447464
• Log P: 2.744747
• Molar Refractivity: 63.8121 cm^3
• Polarizability: 20.873745 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant