2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol

C12H4Br4O4 — CID 102140382

IUPAC2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol
SMILESOc1c(Br)c(O)c2c(c1Br)Oc1c(Br)cc(Br)cc1O2
InChIInChI=1S/C12H4Br4O4/c13-3-1-4(14)10-5(2-3)19-12-9(18)6(15)8(17)7(16)11(12)20-10/h1-2,17-18H
InChIKeyCCPBPMALAOJNPL-UHFFFAOYSA-N
MW531.78 g/mol
LogP6.05
Rot. Bonds

About 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol

2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol (PubChem CID 102140382) has the molecular formula C12H4Br4O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol.

Molecular Properties

Compound Name2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol
PubChem CID102140382
Molecular FormulaC12H4Br4O4
Molecular Weight531.78 g/mol
Exact Mass527.68
IUPAC Name2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol
SMILESOc1c(Br)c(O)c2c(c1Br)Oc1c(Br)cc(Br)cc1O2
InChIInChI=1S/C12H4Br4O4/c13-3-1-4(14)10-5(2-3)19-12-9(18)6(15)8(17)7(16)11(12)20-10/h1-2,17-18H
InChIKeyCCPBPMALAOJNPL-UHFFFAOYSA-N
XLogP6.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol?
The IUPAC name of 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol (CID 102140382) is 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol.
What is the SMILES notation for 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol?
The canonical SMILES for 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol is Oc1c(Br)c(O)c2c(c1Br)Oc1c(Br)cc(Br)cc1O2.
What is the InChIKey of 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol?
The InChIKey is CCPBPMALAOJNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br4O4/c13-3-1-4(14)10-5(2-3)19-12-9(18)6(15)8(17)7(16)11(12)20-10/h1-2,17-18H.
What are the key properties of 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol?
2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol has a molecular weight of 531.78 g/mol, XLogP of 6.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8-tetrabromodibenzo-p-dioxin-1,3-diol is sourced from PubChem (CID 102140382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).