5-bromo-8-chloroisoquinoline

C9H5BrClN — CID 46839903

IUPAC5-bromo-8-chloroisoquinoline
SMILESClc1ccc(Br)c2ccncc12
InChIInChI=1S/C9H5BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
InChIKeyRRKXGHIWLJDUIU-UHFFFAOYSA-N
MW242.50 g/mol
LogP3.65
Rot. Bonds

About 5-bromo-8-chloroisoquinoline

5-bromo-8-chloroisoquinoline (PubChem CID 46839903) has the molecular formula C9H5BrClN and a molecular weight of 242.50 g/mol. Its IUPAC name is 5-bromo-8-chloroisoquinoline.

Molecular Properties

Compound Name5-bromo-8-chloroisoquinoline
PubChem CID46839903
Molecular FormulaC9H5BrClN
Molecular Weight242.50 g/mol
Exact Mass240.93
IUPAC Name5-bromo-8-chloroisoquinoline
SMILESClc1ccc(Br)c2ccncc12
InChIInChI=1S/C9H5BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
InChIKeyRRKXGHIWLJDUIU-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloroisoquinoline?
The IUPAC name of 5-bromo-8-chloroisoquinoline (CID 46839903) is 5-bromo-8-chloroisoquinoline.
What is the SMILES notation for 5-bromo-8-chloroisoquinoline?
The canonical SMILES for 5-bromo-8-chloroisoquinoline is Clc1ccc(Br)c2ccncc12.
What is the InChIKey of 5-bromo-8-chloroisoquinoline?
The InChIKey is RRKXGHIWLJDUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H.
What are the key properties of 5-bromo-8-chloroisoquinoline?
5-bromo-8-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-8-chloroisoquinoline is sourced from PubChem (CID 46839903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).