1-bromo-3-iodobenzene

C6H4BrI — CID 11561

IUPAC1-bromo-3-iodobenzene
SMILESBrc1cccc(I)c1
InChIInChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKeyCTPUUDQIXKUAMO-UHFFFAOYSA-N
MW282.91 g/mol
LogP3.05
Rot. Bonds

About 1-bromo-3-iodobenzene

1-bromo-3-iodobenzene (PubChem CID 11561) has the molecular formula C6H4BrI and a molecular weight of 282.91 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene.

Molecular Properties

Compound Name1-bromo-3-iodobenzene
PubChem CID11561
Molecular FormulaC6H4BrI
Molecular Weight282.91 g/mol
Exact Mass281.85
IUPAC Name1-bromo-3-iodobenzene
SMILESBrc1cccc(I)c1
InChIInChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKeyCTPUUDQIXKUAMO-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.91
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodobenzene?
The IUPAC name of 1-bromo-3-iodobenzene (CID 11561) is 1-bromo-3-iodobenzene.
What is the SMILES notation for 1-bromo-3-iodobenzene?
The canonical SMILES for 1-bromo-3-iodobenzene is Brc1cccc(I)c1.
What is the InChIKey of 1-bromo-3-iodobenzene?
The InChIKey is CTPUUDQIXKUAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H.
What are the key properties of 1-bromo-3-iodobenzene?
1-bromo-3-iodobenzene has a molecular weight of 282.91 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodobenzene is sourced from PubChem (CID 11561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).