1,6,8-trichloroisoquinoline

C9H4Cl3N — CID 80505111

IUPAC1,6,8-trichloroisoquinoline
SMILESClc1cc(Cl)c2c(Cl)nccc2c1
InChIInChI=1S/C9H4Cl3N/c10-6-3-5-1-2-13-9(12)8(5)7(11)4-6/h1-4H
InChIKeyWJFLFSUHDAEVQH-UHFFFAOYSA-N
MW232.50 g/mol
LogP4.20
Rot. Bonds

About 1,6,8-trichloroisoquinoline

1,6,8-trichloroisoquinoline (PubChem CID 80505111) has the molecular formula C9H4Cl3N and a molecular weight of 232.50 g/mol. Its IUPAC name is 1,6,8-trichloroisoquinoline.

Molecular Properties

Compound Name1,6,8-trichloroisoquinoline
PubChem CID80505111
Molecular FormulaC9H4Cl3N
Molecular Weight232.50 g/mol
Exact Mass230.94
IUPAC Name1,6,8-trichloroisoquinoline
SMILESClc1cc(Cl)c2c(Cl)nccc2c1
InChIInChI=1S/C9H4Cl3N/c10-6-3-5-1-2-13-9(12)8(5)7(11)4-6/h1-4H
InChIKeyWJFLFSUHDAEVQH-UHFFFAOYSA-N
XLogP4.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.50
LogP ≤ 54.20
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 1,6,8-trichloroisoquinoline?
The IUPAC name of 1,6,8-trichloroisoquinoline (CID 80505111) is 1,6,8-trichloroisoquinoline.
What is the SMILES notation for 1,6,8-trichloroisoquinoline?
The canonical SMILES for 1,6,8-trichloroisoquinoline is Clc1cc(Cl)c2c(Cl)nccc2c1.
What is the InChIKey of 1,6,8-trichloroisoquinoline?
The InChIKey is WJFLFSUHDAEVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3N/c10-6-3-5-1-2-13-9(12)8(5)7(11)4-6/h1-4H.
What are the key properties of 1,6,8-trichloroisoquinoline?
1,6,8-trichloroisoquinoline has a molecular weight of 232.50 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8-trichloroisoquinoline is sourced from PubChem (CID 80505111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).