8-bromo-1-chloro-6-fluoroisoquinoline

C9H4BrClFN — CID 154727299

IUPAC8-bromo-1-chloro-6-fluoroisoquinoline
SMILESFc1cc(Br)c2c(Cl)nccc2c1
InChIInChI=1S/C9H4BrClFN/c10-7-4-6(12)3-5-1-2-13-9(11)8(5)7/h1-4H
InChIKeyIDGOTTLIVAJWSZ-UHFFFAOYSA-N
MW260.49 g/mol
LogP3.79
Rot. Bonds

About 8-bromo-1-chloro-6-fluoroisoquinoline

8-bromo-1-chloro-6-fluoroisoquinoline (PubChem CID 154727299) has the molecular formula C9H4BrClFN and a molecular weight of 260.49 g/mol. Its IUPAC name is 8-bromo-1-chloro-6-fluoroisoquinoline.

Molecular Properties

Compound Name8-bromo-1-chloro-6-fluoroisoquinoline
PubChem CID154727299
Molecular FormulaC9H4BrClFN
Molecular Weight260.49 g/mol
Exact Mass258.92
IUPAC Name8-bromo-1-chloro-6-fluoroisoquinoline
SMILESFc1cc(Br)c2c(Cl)nccc2c1
InChIInChI=1S/C9H4BrClFN/c10-7-4-6(12)3-5-1-2-13-9(11)8(5)7/h1-4H
InChIKeyIDGOTTLIVAJWSZ-UHFFFAOYSA-N
XLogP3.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 53.79
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 8-bromo-1-chloro-6-fluoroisoquinoline?
The IUPAC name of 8-bromo-1-chloro-6-fluoroisoquinoline (CID 154727299) is 8-bromo-1-chloro-6-fluoroisoquinoline.
What is the SMILES notation for 8-bromo-1-chloro-6-fluoroisoquinoline?
The canonical SMILES for 8-bromo-1-chloro-6-fluoroisoquinoline is Fc1cc(Br)c2c(Cl)nccc2c1.
What is the InChIKey of 8-bromo-1-chloro-6-fluoroisoquinoline?
The InChIKey is IDGOTTLIVAJWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClFN/c10-7-4-6(12)3-5-1-2-13-9(11)8(5)7/h1-4H.
What are the key properties of 8-bromo-1-chloro-6-fluoroisoquinoline?
8-bromo-1-chloro-6-fluoroisoquinoline has a molecular weight of 260.49 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-chloro-6-fluoroisoquinoline is sourced from PubChem (CID 154727299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).