3-bromo-3H-indazole

C7H5BrN2 — CID 53412030

IUPAC3-bromo-3H-indazole
SMILESBrC1N=Nc2ccccc21
InChIInChI=1S/C7H5BrN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4,7H
InChIKeyWVKSBABKQYALGB-UHFFFAOYSA-N
MW197.04 g/mol
LogP3.18
Rot. Bonds

About 3-bromo-3H-indazole

3-bromo-3H-indazole (PubChem CID 53412030) has the molecular formula C7H5BrN2 and a molecular weight of 197.04 g/mol. Its IUPAC name is 3-bromo-3H-indazole.

Molecular Properties

Compound Name3-bromo-3H-indazole
PubChem CID53412030
Molecular FormulaC7H5BrN2
Molecular Weight197.04 g/mol
Exact Mass195.96
IUPAC Name3-bromo-3H-indazole
SMILESBrC1N=Nc2ccccc21
InChIInChI=1S/C7H5BrN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4,7H
InChIKeyWVKSBABKQYALGB-UHFFFAOYSA-N
XLogP3.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.04
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3H-indazole?
The IUPAC name of 3-bromo-3H-indazole (CID 53412030) is 3-bromo-3H-indazole.
What is the SMILES notation for 3-bromo-3H-indazole?
The canonical SMILES for 3-bromo-3H-indazole is BrC1N=Nc2ccccc21.
What is the InChIKey of 3-bromo-3H-indazole?
The InChIKey is WVKSBABKQYALGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4,7H.
What are the key properties of 3-bromo-3H-indazole?
3-bromo-3H-indazole has a molecular weight of 197.04 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3H-indazole is sourced from PubChem (CID 53412030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).