5-bromo-1-chloro-8-fluoroisoquinoline

C9H4BrClFN — CID 82571491

IUPAC5-bromo-1-chloro-8-fluoroisoquinoline
SMILESFc1ccc(Br)c2ccnc(Cl)c12
InChIInChI=1S/C9H4BrClFN/c10-6-1-2-7(12)8-5(6)3-4-13-9(8)11/h1-4H
InChIKeyWWUXGJPQCBYYDG-UHFFFAOYSA-N
MW260.49 g/mol
LogP3.79
Rot. Bonds

About 5-bromo-1-chloro-8-fluoroisoquinoline

5-bromo-1-chloro-8-fluoroisoquinoline (PubChem CID 82571491) has the molecular formula C9H4BrClFN and a molecular weight of 260.49 g/mol. Its IUPAC name is 5-bromo-1-chloro-8-fluoroisoquinoline.

Molecular Properties

Compound Name5-bromo-1-chloro-8-fluoroisoquinoline
PubChem CID82571491
Molecular FormulaC9H4BrClFN
Molecular Weight260.49 g/mol
Exact Mass258.92
IUPAC Name5-bromo-1-chloro-8-fluoroisoquinoline
SMILESFc1ccc(Br)c2ccnc(Cl)c12
InChIInChI=1S/C9H4BrClFN/c10-6-1-2-7(12)8-5(6)3-4-13-9(8)11/h1-4H
InChIKeyWWUXGJPQCBYYDG-UHFFFAOYSA-N
XLogP3.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 53.79
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-chloro-8-fluoroisoquinoline 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-chloro-8-fluoroisoquinoline?
The IUPAC name of 5-bromo-1-chloro-8-fluoroisoquinoline (CID 82571491) is 5-bromo-1-chloro-8-fluoroisoquinoline.
What is the SMILES notation for 5-bromo-1-chloro-8-fluoroisoquinoline?
The canonical SMILES for 5-bromo-1-chloro-8-fluoroisoquinoline is Fc1ccc(Br)c2ccnc(Cl)c12.
What is the InChIKey of 5-bromo-1-chloro-8-fluoroisoquinoline?
The InChIKey is WWUXGJPQCBYYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClFN/c10-6-1-2-7(12)8-5(6)3-4-13-9(8)11/h1-4H.
What are the key properties of 5-bromo-1-chloro-8-fluoroisoquinoline?
5-bromo-1-chloro-8-fluoroisoquinoline has a molecular weight of 260.49 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-8-fluoroisoquinoline is sourced from PubChem (CID 82571491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).