1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin

C12H3Br3Cl2O2 — CID 526259

IUPAC1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin
SMILESClc1cc(Br)c2c(c1)Oc1cc(Cl)c(Br)c(Br)c1O2
InChIInChI=1S/C12H3Br3Cl2O2/c13-5-1-4(16)2-7-11(5)19-12-8(18-7)3-6(17)9(14)10(12)15/h1-3H
InChIKeyRBCRKKSYVSIKLK-UHFFFAOYSA-N
MW489.77 g/mol
LogP7.18
Rot. Bonds

About 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin

1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin (PubChem CID 526259) has the molecular formula C12H3Br3Cl2O2 and a molecular weight of 489.77 g/mol. Its IUPAC name is 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin
PubChem CID526259
Molecular FormulaC12H3Br3Cl2O2
Molecular Weight489.77 g/mol
Exact Mass485.71
IUPAC Name1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin
SMILESClc1cc(Br)c2c(c1)Oc1cc(Cl)c(Br)c(Br)c1O2
InChIInChI=1S/C12H3Br3Cl2O2/c13-5-1-4(16)2-7-11(5)19-12-8(18-7)3-6(17)9(14)10(12)15/h1-3H
InChIKeyRBCRKKSYVSIKLK-UHFFFAOYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.77
LogP ≤ 57.18
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

1,2,6-tribromo-3-chlorodibenzo-p-dioxin
CID 526374
1-bromo-3,5-dichloro-2-methylbenzene
CID 10263661
4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid
CID 69257584
1,2,4,6,7,9-hexabromodibenzo-p-dioxin
CID 526370
4-amino-8-bromo-6-chloro-3,4-dihydrochromen-2-one
CID 18721574
2,6-dibromo-4-chlorophenol
CID 21394
2-bromo-5-chloro-1,3-difluorobenzene
CID 2761407
8-bromo-6-chloro-4H-1,3-benzodioxine
CID 14520335
8-bromo-6-chloro-2,2-dimethyl-3H-chromen-4-one
CID 64698086
7-bromo-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 15052932
8-bromo-6-chloro-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 43512571
1,2-dibromo-5-chloro-3-(trifluoromethoxy)benzene
CID 171006255

Frequently Asked Questions

What is the IUPAC name of 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin?
The IUPAC name of 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin (CID 526259) is 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin.
What is the SMILES notation for 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin?
The canonical SMILES for 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin is Clc1cc(Br)c2c(c1)Oc1cc(Cl)c(Br)c(Br)c1O2.
What is the InChIKey of 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin?
The InChIKey is RBCRKKSYVSIKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Br3Cl2O2/c13-5-1-4(16)2-7-11(5)19-12-8(18-7)3-6(17)9(14)10(12)15/h1-3H.
What are the key properties of 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin?
1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin has a molecular weight of 489.77 g/mol, XLogP of 7.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,9-tribromo-3,7-dichlorodibenzo-p-dioxin is sourced from PubChem (CID 526259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).