5-bromo-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 802383
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c1(=O)[nH][nH]c2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)[nH][nH]2
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11)
• InChIKey: LHZCARQYJVMUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 5-bromo-1,2-dihydroindazol-3-one
• Synonyms: 5-BROMO-1,2-DIHYDRO-3H-INDAZOL-3-ONE

Database IDs

• CAS Number: 7364-27-4

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.3710508
• Log P: 2.371596
• Molar Refractivity: 46.3818 cm^3
• Polarizability: 16.53312 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.292996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3715878

PROPERTIES

Product Information

• Purity: 98%