8-bromo-3-chloroisoquinoline

C9H5BrClN — CID 51341978

IUPAC8-bromo-3-chloroisoquinoline
SMILESClc1cc2cccc(Br)c2cn1
InChIInChI=1S/C9H5BrClN/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h1-5H
InChIKeyDBTXKDKSTIONNI-UHFFFAOYSA-N
MW242.50 g/mol
LogP3.65
Rot. Bonds

About 8-bromo-3-chloroisoquinoline

8-bromo-3-chloroisoquinoline (PubChem CID 51341978) has the molecular formula C9H5BrClN and a molecular weight of 242.50 g/mol. Its IUPAC name is 8-bromo-3-chloroisoquinoline.

Molecular Properties

Compound Name8-bromo-3-chloroisoquinoline
PubChem CID51341978
Molecular FormulaC9H5BrClN
Molecular Weight242.50 g/mol
Exact Mass240.93
IUPAC Name8-bromo-3-chloroisoquinoline
SMILESClc1cc2cccc(Br)c2cn1
InChIInChI=1S/C9H5BrClN/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h1-5H
InChIKeyDBTXKDKSTIONNI-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'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-chloroisoquinoline?
The IUPAC name of 8-bromo-3-chloroisoquinoline (CID 51341978) is 8-bromo-3-chloroisoquinoline.
What is the SMILES notation for 8-bromo-3-chloroisoquinoline?
The canonical SMILES for 8-bromo-3-chloroisoquinoline is Clc1cc2cccc(Br)c2cn1.
What is the InChIKey of 8-bromo-3-chloroisoquinoline?
The InChIKey is DBTXKDKSTIONNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h1-5H.
What are the key properties of 8-bromo-3-chloroisoquinoline?
8-bromo-3-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 8-bromo-3-chloroisoquinoline is sourced from PubChem (CID 51341978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).