1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene

C8H6Br2I2 — CID 643341

IUPAC1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene
SMILESCc1c(C)c(I)c(Br)c(Br)c1I
InChIInChI=1S/C8H6Br2I2/c1-3-4(2)8(12)6(10)5(9)7(3)11/h1-2H3
InChIKeyOWNRRMKZYFVZCC-UHFFFAOYSA-N
MW515.75 g/mol
LogP5.04
Rot. Bonds

About 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene

1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene (PubChem CID 643341) has the molecular formula C8H6Br2I2 and a molecular weight of 515.75 g/mol. Its IUPAC name is 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene.

Molecular Properties

Compound Name1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene
PubChem CID643341
Molecular FormulaC8H6Br2I2
Molecular Weight515.75 g/mol
Exact Mass513.69
IUPAC Name1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene
SMILESCc1c(C)c(I)c(Br)c(Br)c1I
InChIInChI=1S/C8H6Br2I2/c1-3-4(2)8(12)6(10)5(9)7(3)11/h1-2H3
InChIKeyOWNRRMKZYFVZCC-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene?
The IUPAC name of 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene (CID 643341) is 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene.
What is the SMILES notation for 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene?
The canonical SMILES for 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene is Cc1c(C)c(I)c(Br)c(Br)c1I.
What is the InChIKey of 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene?
The InChIKey is OWNRRMKZYFVZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2I2/c1-3-4(2)8(12)6(10)5(9)7(3)11/h1-2H3.
What are the key properties of 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene?
1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene has a molecular weight of 515.75 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3,6-diiodo-4,5-dimethylbenzene is sourced from PubChem (CID 643341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).