1,2,4,6,7,9-hexabromodibenzo-p-dioxin

C12H2Br6O2 — CID 526370

IUPAC1,2,4,6,7,9-hexabromodibenzo-p-dioxin
SMILESBrc1cc(Br)c2c(c1Br)Oc1c(Br)cc(Br)c(Br)c1O2
InChIInChI=1S/C12H2Br6O2/c13-3-1-5(15)9-11(7(3)17)20-10-6(16)2-4(14)8(18)12(10)19-9/h1-2H
InChIKeyLFCXBJLENYNRHW-UHFFFAOYSA-N
MW657.57 g/mol
LogP8.16
Rot. Bonds

About 1,2,4,6,7,9-hexabromodibenzo-p-dioxin

1,2,4,6,7,9-hexabromodibenzo-p-dioxin (PubChem CID 526370) has the molecular formula C12H2Br6O2 and a molecular weight of 657.57 g/mol. Its IUPAC name is 1,2,4,6,7,9-hexabromodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,4,6,7,9-hexabromodibenzo-p-dioxin
PubChem CID526370
Molecular FormulaC12H2Br6O2
Molecular Weight657.57 g/mol
Exact Mass651.52
IUPAC Name1,2,4,6,7,9-hexabromodibenzo-p-dioxin
SMILESBrc1cc(Br)c2c(c1Br)Oc1c(Br)cc(Br)c(Br)c1O2
InChIInChI=1S/C12H2Br6O2/c13-3-1-5(15)9-11(7(3)17)20-10-6(16)2-4(14)8(18)12(10)19-9/h1-2H
InChIKeyLFCXBJLENYNRHW-UHFFFAOYSA-N
XLogP8.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.57
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,7,9-hexabromodibenzo-p-dioxin?
The IUPAC name of 1,2,4,6,7,9-hexabromodibenzo-p-dioxin (CID 526370) is 1,2,4,6,7,9-hexabromodibenzo-p-dioxin.
What is the SMILES notation for 1,2,4,6,7,9-hexabromodibenzo-p-dioxin?
The canonical SMILES for 1,2,4,6,7,9-hexabromodibenzo-p-dioxin is Brc1cc(Br)c2c(c1Br)Oc1c(Br)cc(Br)c(Br)c1O2.
What is the InChIKey of 1,2,4,6,7,9-hexabromodibenzo-p-dioxin?
The InChIKey is LFCXBJLENYNRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br6O2/c13-3-1-5(15)9-11(7(3)17)20-10-6(16)2-4(14)8(18)12(10)19-9/h1-2H.
What are the key properties of 1,2,4,6,7,9-hexabromodibenzo-p-dioxin?
1,2,4,6,7,9-hexabromodibenzo-p-dioxin has a molecular weight of 657.57 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6,7,9-hexabromodibenzo-p-dioxin is sourced from PubChem (CID 526370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).