1,2,4,5,7,8-hexachloroxanthen-9-one

C13H2Cl6O2 — CID 71396712

IUPAC1,2,4,5,7,8-hexachloroxanthen-9-one
SMILESO=c1c2c(Cl)c(Cl)cc(Cl)c2oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C13H2Cl6O2/c14-3-1-5(16)12-7(9(3)18)11(20)8-10(19)4(15)2-6(17)13(8)21-12/h1-2H
InChIKeyAJJGIZAZAPCPLH-UHFFFAOYSA-N
MW402.88 g/mol
LogP6.87
Rot. Bonds

About 1,2,4,5,7,8-hexachloroxanthen-9-one

1,2,4,5,7,8-hexachloroxanthen-9-one (PubChem CID 71396712) has the molecular formula C13H2Cl6O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1,2,4,5,7,8-hexachloroxanthen-9-one.

Molecular Properties

Compound Name1,2,4,5,7,8-hexachloroxanthen-9-one
PubChem CID71396712
Molecular FormulaC13H2Cl6O2
Molecular Weight402.88 g/mol
Exact Mass399.82
IUPAC Name1,2,4,5,7,8-hexachloroxanthen-9-one
SMILESO=c1c2c(Cl)c(Cl)cc(Cl)c2oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C13H2Cl6O2/c14-3-1-5(16)12-7(9(3)18)11(20)8-10(19)4(15)2-6(17)13(8)21-12/h1-2H
InChIKeyAJJGIZAZAPCPLH-UHFFFAOYSA-N
XLogP6.87
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,7,8-hexachloroxanthen-9-one?
The IUPAC name of 1,2,4,5,7,8-hexachloroxanthen-9-one (CID 71396712) is 1,2,4,5,7,8-hexachloroxanthen-9-one.
What is the SMILES notation for 1,2,4,5,7,8-hexachloroxanthen-9-one?
The canonical SMILES for 1,2,4,5,7,8-hexachloroxanthen-9-one is O=c1c2c(Cl)c(Cl)cc(Cl)c2oc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of 1,2,4,5,7,8-hexachloroxanthen-9-one?
The InChIKey is AJJGIZAZAPCPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl6O2/c14-3-1-5(16)12-7(9(3)18)11(20)8-10(19)4(15)2-6(17)13(8)21-12/h1-2H.
What are the key properties of 1,2,4,5,7,8-hexachloroxanthen-9-one?
1,2,4,5,7,8-hexachloroxanthen-9-one has a molecular weight of 402.88 g/mol, XLogP of 6.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,7,8-hexachloroxanthen-9-one is sourced from PubChem (CID 71396712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).