1-bromo-4-fluoroisoquinoline

C9H5BrFN — CID 71721287

IUPAC1-bromo-4-fluoroisoquinoline
SMILESFc1cnc(Br)c2ccccc12
InChIInChI=1S/C9H5BrFN/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H
InChIKeyLEDHCNXDWGRWDB-UHFFFAOYSA-N
MW226.05 g/mol
LogP3.14
Rot. Bonds

About 1-bromo-4-fluoroisoquinoline

1-bromo-4-fluoroisoquinoline (PubChem CID 71721287) has the molecular formula C9H5BrFN and a molecular weight of 226.05 g/mol. Its IUPAC name is 1-bromo-4-fluoroisoquinoline.

Molecular Properties

Compound Name1-bromo-4-fluoroisoquinoline
PubChem CID71721287
Molecular FormulaC9H5BrFN
Molecular Weight226.05 g/mol
Exact Mass224.96
IUPAC Name1-bromo-4-fluoroisoquinoline
SMILESFc1cnc(Br)c2ccccc12
InChIInChI=1S/C9H5BrFN/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H
InChIKeyLEDHCNXDWGRWDB-UHFFFAOYSA-N
XLogP3.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 53.14
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-4-fluoroisoquinoline?
The IUPAC name of 1-bromo-4-fluoroisoquinoline (CID 71721287) is 1-bromo-4-fluoroisoquinoline.
What is the SMILES notation for 1-bromo-4-fluoroisoquinoline?
The canonical SMILES for 1-bromo-4-fluoroisoquinoline is Fc1cnc(Br)c2ccccc12.
What is the InChIKey of 1-bromo-4-fluoroisoquinoline?
The InChIKey is LEDHCNXDWGRWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H.
What are the key properties of 1-bromo-4-fluoroisoquinoline?
1-bromo-4-fluoroisoquinoline has a molecular weight of 226.05 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoroisoquinoline is sourced from PubChem (CID 71721287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).