5-bromo-7-fluoroisoquinoline

C9H5BrFN — CID 82572127

IUPAC5-bromo-7-fluoroisoquinoline
SMILESFc1cc(Br)c2ccncc2c1
InChIInChI=1S/C9H5BrFN/c10-9-4-7(11)3-6-5-12-2-1-8(6)9/h1-5H
InChIKeyXOSLHAZDQHOMEE-UHFFFAOYSA-N
MW226.05 g/mol
LogP3.14
Rot. Bonds

About 5-bromo-7-fluoroisoquinoline

5-bromo-7-fluoroisoquinoline (PubChem CID 82572127) has the molecular formula C9H5BrFN and a molecular weight of 226.05 g/mol. Its IUPAC name is 5-bromo-7-fluoroisoquinoline.

Molecular Properties

Compound Name5-bromo-7-fluoroisoquinoline
PubChem CID82572127
Molecular FormulaC9H5BrFN
Molecular Weight226.05 g/mol
Exact Mass224.96
IUPAC Name5-bromo-7-fluoroisoquinoline
SMILESFc1cc(Br)c2ccncc2c1
InChIInChI=1S/C9H5BrFN/c10-9-4-7(11)3-6-5-12-2-1-8(6)9/h1-5H
InChIKeyXOSLHAZDQHOMEE-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-fluoroisoquinoline?
The IUPAC name of 5-bromo-7-fluoroisoquinoline (CID 82572127) is 5-bromo-7-fluoroisoquinoline.
What is the SMILES notation for 5-bromo-7-fluoroisoquinoline?
The canonical SMILES for 5-bromo-7-fluoroisoquinoline is Fc1cc(Br)c2ccncc2c1.
What is the InChIKey of 5-bromo-7-fluoroisoquinoline?
The InChIKey is XOSLHAZDQHOMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN/c10-9-4-7(11)3-6-5-12-2-1-8(6)9/h1-5H.
What are the key properties of 5-bromo-7-fluoroisoquinoline?
5-bromo-7-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 5-bromo-7-fluoroisoquinoline is sourced from PubChem (CID 82572127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).