1,3,5,6,7-pentachloroisoquinoline

C9H2Cl5N — CID 166610359

IUPAC1,3,5,6,7-pentachloroisoquinoline
SMILESClc1cc2c(Cl)c(Cl)c(Cl)cc2c(Cl)n1
InChIInChI=1S/C9H2Cl5N/c10-5-1-4-3(7(12)8(5)13)2-6(11)15-9(4)14/h1-2H
InChIKeyZCCYISRILOWPFZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.50
Rot. Bonds

About 1,3,5,6,7-pentachloroisoquinoline

1,3,5,6,7-pentachloroisoquinoline (PubChem CID 166610359) has the molecular formula C9H2Cl5N and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,3,5,6,7-pentachloroisoquinoline.

Molecular Properties

Compound Name1,3,5,6,7-pentachloroisoquinoline
PubChem CID166610359
Molecular FormulaC9H2Cl5N
Molecular Weight301.39 g/mol
Exact Mass298.86
IUPAC Name1,3,5,6,7-pentachloroisoquinoline
SMILESClc1cc2c(Cl)c(Cl)c(Cl)cc2c(Cl)n1
InChIInChI=1S/C9H2Cl5N/c10-5-1-4-3(7(12)8(5)13)2-6(11)15-9(4)14/h1-2H
InChIKeyZCCYISRILOWPFZ-UHFFFAOYSA-N
XLogP5.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,6,7-pentachloroisoquinoline?
The IUPAC name of 1,3,5,6,7-pentachloroisoquinoline (CID 166610359) is 1,3,5,6,7-pentachloroisoquinoline.
What is the SMILES notation for 1,3,5,6,7-pentachloroisoquinoline?
The canonical SMILES for 1,3,5,6,7-pentachloroisoquinoline is Clc1cc2c(Cl)c(Cl)c(Cl)cc2c(Cl)n1.
What is the InChIKey of 1,3,5,6,7-pentachloroisoquinoline?
The InChIKey is ZCCYISRILOWPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl5N/c10-5-1-4-3(7(12)8(5)13)2-6(11)15-9(4)14/h1-2H.
What are the key properties of 1,3,5,6,7-pentachloroisoquinoline?
1,3,5,6,7-pentachloroisoquinoline has a molecular weight of 301.39 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,6,7-pentachloroisoquinoline is sourced from PubChem (CID 166610359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).