1,3,8-tribromo-6-methoxydibenzo-p-dioxin

C13H7Br3O3 — CID 11134158

IUPAC1,3,8-tribromo-6-methoxydibenzo-p-dioxin
SMILESCOc1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2
InChIInChI=1S/C13H7Br3O3/c1-17-9-3-7(15)5-11-13(9)19-10-4-6(14)2-8(16)12(10)18-11/h2-5H,1H3
InChIKeyISKZNWAHDOTSGW-UHFFFAOYSA-N
MW450.91 g/mol
LogP5.88
Rot. Bonds1

About 1,3,8-tribromo-6-methoxydibenzo-p-dioxin

1,3,8-tribromo-6-methoxydibenzo-p-dioxin (PubChem CID 11134158) has the molecular formula C13H7Br3O3 and a molecular weight of 450.91 g/mol. Its IUPAC name is 1,3,8-tribromo-6-methoxydibenzo-p-dioxin.

Molecular Properties

Compound Name1,3,8-tribromo-6-methoxydibenzo-p-dioxin
PubChem CID11134158
Molecular FormulaC13H7Br3O3
Molecular Weight450.91 g/mol
Exact Mass447.79
IUPAC Name1,3,8-tribromo-6-methoxydibenzo-p-dioxin
SMILESCOc1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2
InChIInChI=1S/C13H7Br3O3/c1-17-9-3-7(15)5-11-13(9)19-10-4-6(14)2-8(16)12(10)18-11/h2-5H,1H3
InChIKeyISKZNWAHDOTSGW-UHFFFAOYSA-N
XLogP5.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.91
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-tribromo-6-methoxydibenzo-p-dioxin?
The IUPAC name of 1,3,8-tribromo-6-methoxydibenzo-p-dioxin (CID 11134158) is 1,3,8-tribromo-6-methoxydibenzo-p-dioxin.
What is the SMILES notation for 1,3,8-tribromo-6-methoxydibenzo-p-dioxin?
The canonical SMILES for 1,3,8-tribromo-6-methoxydibenzo-p-dioxin is COc1cc(Br)cc2c1Oc1cc(Br)cc(Br)c1O2.
What is the InChIKey of 1,3,8-tribromo-6-methoxydibenzo-p-dioxin?
The InChIKey is ISKZNWAHDOTSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3O3/c1-17-9-3-7(15)5-11-13(9)19-10-4-6(14)2-8(16)12(10)18-11/h2-5H,1H3.
What are the key properties of 1,3,8-tribromo-6-methoxydibenzo-p-dioxin?
1,3,8-tribromo-6-methoxydibenzo-p-dioxin has a molecular weight of 450.91 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-tribromo-6-methoxydibenzo-p-dioxin is sourced from PubChem (CID 11134158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).