3-bromoisoquinoline

C9H6BrN — CID 640969

IUPAC3-bromoisoquinoline
SMILESBrc1cc2ccccc2cn1
InChIInChI=1S/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKeyZWJYXJDEDLXUHU-UHFFFAOYSA-N
MW208.06 g/mol
LogP3.00
Rot. Bonds

About 3-bromoisoquinoline

3-bromoisoquinoline (PubChem CID 640969) has the molecular formula C9H6BrN and a molecular weight of 208.06 g/mol. Its IUPAC name is 3-bromoisoquinoline.

Molecular Properties

Compound Name3-bromoisoquinoline
PubChem CID640969
Molecular FormulaC9H6BrN
Molecular Weight208.06 g/mol
Exact Mass206.97
IUPAC Name3-bromoisoquinoline
SMILESBrc1cc2ccccc2cn1
InChIInChI=1S/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
InChIKeyZWJYXJDEDLXUHU-UHFFFAOYSA-N
XLogP3.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 53.00
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 3-bromoisoquinoline?
The IUPAC name of 3-bromoisoquinoline (CID 640969) is 3-bromoisoquinoline.
What is the SMILES notation for 3-bromoisoquinoline?
The canonical SMILES for 3-bromoisoquinoline is Brc1cc2ccccc2cn1.
What is the InChIKey of 3-bromoisoquinoline?
The InChIKey is ZWJYXJDEDLXUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H.
What are the key properties of 3-bromoisoquinoline?
3-bromoisoquinoline has a molecular weight of 208.06 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoisoquinoline is sourced from PubChem (CID 640969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).