5-bromo-1-chloroisoquinoline

C9H5BrClN — CID 21192497

IUPAC5-bromo-1-chloroisoquinoline
SMILESClc1nccc2c(Br)cccc12
InChIInChI=1S/C9H5BrClN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H
InChIKeyXUWFLTLTPVIRCV-UHFFFAOYSA-N
MW242.50 g/mol
LogP3.65
Rot. Bonds

About 5-bromo-1-chloroisoquinoline

5-bromo-1-chloroisoquinoline (PubChem CID 21192497) has the molecular formula C9H5BrClN and a molecular weight of 242.50 g/mol. Its IUPAC name is 5-bromo-1-chloroisoquinoline.

Molecular Properties

Compound Name5-bromo-1-chloroisoquinoline
PubChem CID21192497
Molecular FormulaC9H5BrClN
Molecular Weight242.50 g/mol
Exact Mass240.93
IUPAC Name5-bromo-1-chloroisoquinoline
SMILESClc1nccc2c(Br)cccc12
InChIInChI=1S/C9H5BrClN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H
InChIKeyXUWFLTLTPVIRCV-UHFFFAOYSA-N
XLogP3.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-bromo-1-chloroisoquinoline 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 5-bromo-1-chloroisoquinoline?
The IUPAC name of 5-bromo-1-chloroisoquinoline (CID 21192497) is 5-bromo-1-chloroisoquinoline.
What is the SMILES notation for 5-bromo-1-chloroisoquinoline?
The canonical SMILES for 5-bromo-1-chloroisoquinoline is Clc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-1-chloroisoquinoline?
The InChIKey is XUWFLTLTPVIRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H.
What are the key properties of 5-bromo-1-chloroisoquinoline?
5-bromo-1-chloroisoquinoline has a molecular weight of 242.50 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloroisoquinoline is sourced from PubChem (CID 21192497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).