1-bromoisoquinoline

C9H6BrN — CID 640963

IUPAC1-bromoisoquinoline
SMILESBrc1nccc2ccccc12
InChIInChI=1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKeyYWWZASFPWWPUBN-UHFFFAOYSA-N
MW208.06 g/mol
LogP3.00
Rot. Bonds

About 1-bromoisoquinoline

1-bromoisoquinoline (PubChem CID 640963) has the molecular formula C9H6BrN and a molecular weight of 208.06 g/mol. Its IUPAC name is 1-bromoisoquinoline.

Molecular Properties

Compound Name1-bromoisoquinoline
PubChem CID640963
Molecular FormulaC9H6BrN
Molecular Weight208.06 g/mol
Exact Mass206.97
IUPAC Name1-bromoisoquinoline
SMILESBrc1nccc2ccccc12
InChIInChI=1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKeyYWWZASFPWWPUBN-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 1-bromoisoquinoline?
The IUPAC name of 1-bromoisoquinoline (CID 640963) is 1-bromoisoquinoline.
What is the SMILES notation for 1-bromoisoquinoline?
The canonical SMILES for 1-bromoisoquinoline is Brc1nccc2ccccc12.
What is the InChIKey of 1-bromoisoquinoline?
The InChIKey is YWWZASFPWWPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H.
What are the key properties of 1-bromoisoquinoline?
1-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 1-bromoisoquinoline is sourced from PubChem (CID 640963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).