1-bromo-7-chloroisoquinoline

C9H5BrClN — CID 70680391

IUPAC1-bromo-7-chloroisoquinoline
SMILESClc1ccc2ccnc(Br)c2c1
InChIInChI=1S/C9H5BrClN/c10-9-8-5-7(11)2-1-6(8)3-4-12-9/h1-5H
InChIKeyOOPNOHVOHJARSZ-UHFFFAOYSA-N
MW242.50 g/mol
LogP3.65
Rot. Bonds

About 1-bromo-7-chloroisoquinoline

1-bromo-7-chloroisoquinoline (PubChem CID 70680391) has the molecular formula C9H5BrClN and a molecular weight of 242.50 g/mol. Its IUPAC name is 1-bromo-7-chloroisoquinoline.

Molecular Properties

Compound Name1-bromo-7-chloroisoquinoline
PubChem CID70680391
Molecular FormulaC9H5BrClN
Molecular Weight242.50 g/mol
Exact Mass240.93
IUPAC Name1-bromo-7-chloroisoquinoline
SMILESClc1ccc2ccnc(Br)c2c1
InChIInChI=1S/C9H5BrClN/c10-9-8-5-7(11)2-1-6(8)3-4-12-9/h1-5H
InChIKeyOOPNOHVOHJARSZ-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 1-bromo-7-chloroisoquinoline?
The IUPAC name of 1-bromo-7-chloroisoquinoline (CID 70680391) is 1-bromo-7-chloroisoquinoline.
What is the SMILES notation for 1-bromo-7-chloroisoquinoline?
The canonical SMILES for 1-bromo-7-chloroisoquinoline is Clc1ccc2ccnc(Br)c2c1.
What is the InChIKey of 1-bromo-7-chloroisoquinoline?
The InChIKey is OOPNOHVOHJARSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN/c10-9-8-5-7(11)2-1-6(8)3-4-12-9/h1-5H.
What are the key properties of 1-bromo-7-chloroisoquinoline?
1-bromo-7-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 1-bromo-7-chloroisoquinoline is sourced from PubChem (CID 70680391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).