3-bromo-1,2-diiodo-4-methylbenzene

C7H5BrI2 — CID 164606306

IUPAC3-bromo-1,2-diiodo-4-methylbenzene
SMILESCc1ccc(I)c(I)c1Br
InChIInChI=1S/C7H5BrI2/c1-4-2-3-5(9)7(10)6(4)8/h2-3H,1H3
InChIKeyLCLXKDJLRALVLE-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.97
Rot. Bonds

About 3-bromo-1,2-diiodo-4-methylbenzene

3-bromo-1,2-diiodo-4-methylbenzene (PubChem CID 164606306) has the molecular formula C7H5BrI2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 3-bromo-1,2-diiodo-4-methylbenzene.

Molecular Properties

Compound Name3-bromo-1,2-diiodo-4-methylbenzene
PubChem CID164606306
Molecular FormulaC7H5BrI2
Molecular Weight422.83 g/mol
Exact Mass421.77
IUPAC Name3-bromo-1,2-diiodo-4-methylbenzene
SMILESCc1ccc(I)c(I)c1Br
InChIInChI=1S/C7H5BrI2/c1-4-2-3-5(9)7(10)6(4)8/h2-3H,1H3
InChIKeyLCLXKDJLRALVLE-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-iodo-2-methoxy-4-methylbenzene
CID 171033325
3-fluoro-1,2-diiodo-4-methylbenzene
CID 130967572
2,3-diiodo-6-methylphenol
CID 130788183
1,2,3,4-tetraiodobenzene
CID 12465
2-bromo-1-(2-bromo-6-iodo-3-methylphenyl)ethanone
CID 171033506
2-bromo-3-iodo-6-methylbenzoic acid
CID 131271867
1-iodo-4,5,8-trimethylnaphthalene
CID 134559851
2-bromo-3-fluoro-1,4-dimethylbenzene
CID 59160806
2-bromo-3-iodo-6-methylbenzenesulfonamide
CID 171033362
2-bromo-3-iodo-6-methylbenzamide
CID 171033336
1,2-diiodo-4-methyl-3-methylsulfonylbenzene
CID 142152443
2-bromo-1-(2-iodo-6-methylphenyl)-3-methylbenzene
CID 102487480

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2-diiodo-4-methylbenzene?
The IUPAC name of 3-bromo-1,2-diiodo-4-methylbenzene (CID 164606306) is 3-bromo-1,2-diiodo-4-methylbenzene.
What is the SMILES notation for 3-bromo-1,2-diiodo-4-methylbenzene?
The canonical SMILES for 3-bromo-1,2-diiodo-4-methylbenzene is Cc1ccc(I)c(I)c1Br.
What is the InChIKey of 3-bromo-1,2-diiodo-4-methylbenzene?
The InChIKey is LCLXKDJLRALVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrI2/c1-4-2-3-5(9)7(10)6(4)8/h2-3H,1H3.
What are the key properties of 3-bromo-1,2-diiodo-4-methylbenzene?
3-bromo-1,2-diiodo-4-methylbenzene has a molecular weight of 422.83 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2-diiodo-4-methylbenzene is sourced from PubChem (CID 164606306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).