1,2,6-tribromo-3-chlorodibenzo-p-dioxin

C12H4Br3ClO2 — CID 526374

IUPAC1,2,6-tribromo-3-chlorodibenzo-p-dioxin
SMILESClc1cc2c(c(Br)c1Br)Oc1cccc(Br)c1O2
InChIInChI=1S/C12H4Br3ClO2/c13-5-2-1-3-7-11(5)18-8-4-6(16)9(14)10(15)12(8)17-7/h1-4H
InChIKeyDEHHOFOEWLXSSV-UHFFFAOYSA-N
MW455.33 g/mol
LogP6.53
Rot. Bonds

About 1,2,6-tribromo-3-chlorodibenzo-p-dioxin

1,2,6-tribromo-3-chlorodibenzo-p-dioxin (PubChem CID 526374) has the molecular formula C12H4Br3ClO2 and a molecular weight of 455.33 g/mol. Its IUPAC name is 1,2,6-tribromo-3-chlorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,6-tribromo-3-chlorodibenzo-p-dioxin
PubChem CID526374
Molecular FormulaC12H4Br3ClO2
Molecular Weight455.33 g/mol
Exact Mass451.74
IUPAC Name1,2,6-tribromo-3-chlorodibenzo-p-dioxin
SMILESClc1cc2c(c(Br)c1Br)Oc1cccc(Br)c1O2
InChIInChI=1S/C12H4Br3ClO2/c13-5-2-1-3-7-11(5)18-8-4-6(16)9(14)10(15)12(8)17-7/h1-4H
InChIKeyDEHHOFOEWLXSSV-UHFFFAOYSA-N
XLogP6.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin
CID 526259
16-bromo-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 176586584
16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 138574315
5-bromo-9H-xanthen-1-amine
CID 121395014
6-bromo-10H-phenoxazin-1-amine
CID 122470281
1,5-dibromo-9-methyl-9-phenylxanthene
CID 126567870
10-bromobenzo[b][1]benzoxepin-3-amine
CID 121394210
1,9-dibromo-10H-phenoxazine
CID 155929141
1,3,4,6-tetrachloro-2-fluorodibenzo-p-dioxin
CID 67418220
5'-bromo-2'-chlorospiro[2,3-dihydrofluorene-9,9'-xanthene]
CID 155157623
3-chloro-1-(37Cl)chlorodibenzo-p-dioxin
CID 14392135
1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin
CID 21121948

Frequently Asked Questions

What is the IUPAC name of 1,2,6-tribromo-3-chlorodibenzo-p-dioxin?
The IUPAC name of 1,2,6-tribromo-3-chlorodibenzo-p-dioxin (CID 526374) is 1,2,6-tribromo-3-chlorodibenzo-p-dioxin.
What is the SMILES notation for 1,2,6-tribromo-3-chlorodibenzo-p-dioxin?
The canonical SMILES for 1,2,6-tribromo-3-chlorodibenzo-p-dioxin is Clc1cc2c(c(Br)c1Br)Oc1cccc(Br)c1O2.
What is the InChIKey of 1,2,6-tribromo-3-chlorodibenzo-p-dioxin?
The InChIKey is DEHHOFOEWLXSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br3ClO2/c13-5-2-1-3-7-11(5)18-8-4-6(16)9(14)10(15)12(8)17-7/h1-4H.
What are the key properties of 1,2,6-tribromo-3-chlorodibenzo-p-dioxin?
1,2,6-tribromo-3-chlorodibenzo-p-dioxin has a molecular weight of 455.33 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-tribromo-3-chlorodibenzo-p-dioxin is sourced from PubChem (CID 526374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).