3-bromo-2H-indazole-4-carbaldehyde

C8H5BrN2O — CID 76846328

IUPAC3-bromo-2H-indazole-4-carbaldehyde
SMILESO=Cc1cccc2n[nH]c(Br)c12
InChIInChI=1S/C8H5BrN2O/c9-8-7-5(4-12)2-1-3-6(7)10-11-8/h1-4H,(H,10,11)
InChIKeyNAQLEDBSEAQAKP-UHFFFAOYSA-N
MW225.05 g/mol
LogP2.14
Rot. Bonds1

About 3-bromo-2H-indazole-4-carbaldehyde

3-bromo-2H-indazole-4-carbaldehyde (PubChem CID 76846328) has the molecular formula C8H5BrN2O and a molecular weight of 225.05 g/mol. Its IUPAC name is 3-bromo-2H-indazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-2H-indazole-4-carbaldehyde
PubChem CID76846328
Molecular FormulaC8H5BrN2O
Molecular Weight225.05 g/mol
Exact Mass223.96
IUPAC Name3-bromo-2H-indazole-4-carbaldehyde
SMILESO=Cc1cccc2n[nH]c(Br)c12
InChIInChI=1S/C8H5BrN2O/c9-8-7-5(4-12)2-1-3-6(7)10-11-8/h1-4H,(H,10,11)
InChIKeyNAQLEDBSEAQAKP-UHFFFAOYSA-N
XLogP2.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-bromo-2H-indazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-indazole-4-carbaldehyde?
The IUPAC name of 3-bromo-2H-indazole-4-carbaldehyde (CID 76846328) is 3-bromo-2H-indazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-2H-indazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-2H-indazole-4-carbaldehyde is O=Cc1cccc2n[nH]c(Br)c12.
What is the InChIKey of 3-bromo-2H-indazole-4-carbaldehyde?
The InChIKey is NAQLEDBSEAQAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-8-7-5(4-12)2-1-3-6(7)10-11-8/h1-4H,(H,10,11).
What are the key properties of 3-bromo-2H-indazole-4-carbaldehyde?
3-bromo-2H-indazole-4-carbaldehyde has a molecular weight of 225.05 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-indazole-4-carbaldehyde is sourced from PubChem (CID 76846328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).