5-bromo-1,2,3-triiodobenzene

C6H2BrI3 — CID 102583151

IUPAC5-bromo-1,2,3-triiodobenzene
SMILESBrc1cc(I)c(I)c(I)c1
InChIInChI=1S/C6H2BrI3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
InChIKeyMHIKAEGHUIMWFC-UHFFFAOYSA-N
MW534.70 g/mol
LogP4.26
Rot. Bonds

About 5-bromo-1,2,3-triiodobenzene

5-bromo-1,2,3-triiodobenzene (PubChem CID 102583151) has the molecular formula C6H2BrI3 and a molecular weight of 534.70 g/mol. Its IUPAC name is 5-bromo-1,2,3-triiodobenzene.

Molecular Properties

Compound Name5-bromo-1,2,3-triiodobenzene
PubChem CID102583151
Molecular FormulaC6H2BrI3
Molecular Weight534.70 g/mol
Exact Mass533.65
IUPAC Name5-bromo-1,2,3-triiodobenzene
SMILESBrc1cc(I)c(I)c(I)c1
InChIInChI=1S/C6H2BrI3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
InChIKeyMHIKAEGHUIMWFC-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.26
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 5-bromo-1,2,3-triiodobenzene?
The IUPAC name of 5-bromo-1,2,3-triiodobenzene (CID 102583151) is 5-bromo-1,2,3-triiodobenzene.
What is the SMILES notation for 5-bromo-1,2,3-triiodobenzene?
The canonical SMILES for 5-bromo-1,2,3-triiodobenzene is Brc1cc(I)c(I)c(I)c1.
What is the InChIKey of 5-bromo-1,2,3-triiodobenzene?
The InChIKey is MHIKAEGHUIMWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrI3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H.
What are the key properties of 5-bromo-1,2,3-triiodobenzene?
5-bromo-1,2,3-triiodobenzene has a molecular weight of 534.70 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,3-triiodobenzene is sourced from PubChem (CID 102583151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).