1,3-dibromo-2-(bromomethyl)-5-iodobenzene

C7H4Br3I — CID 69164678

IUPAC1,3-dibromo-2-(bromomethyl)-5-iodobenzene
SMILESBrCc1c(Br)cc(I)cc1Br
InChIInChI=1S/C7H4Br3I/c8-3-5-6(9)1-4(11)2-7(5)10/h1-2H,3H2
InChIKeyGBQLLADPQXTFNY-UHFFFAOYSA-N
MW454.73 g/mol
LogP4.71
Rot. Bonds1

About 1,3-dibromo-2-(bromomethyl)-5-iodobenzene

1,3-dibromo-2-(bromomethyl)-5-iodobenzene (PubChem CID 69164678) has the molecular formula C7H4Br3I and a molecular weight of 454.73 g/mol. Its IUPAC name is 1,3-dibromo-2-(bromomethyl)-5-iodobenzene.

Molecular Properties

Compound Name1,3-dibromo-2-(bromomethyl)-5-iodobenzene
PubChem CID69164678
Molecular FormulaC7H4Br3I
Molecular Weight454.73 g/mol
Exact Mass451.69
IUPAC Name1,3-dibromo-2-(bromomethyl)-5-iodobenzene
SMILESBrCc1c(Br)cc(I)cc1Br
InChIInChI=1S/C7H4Br3I/c8-3-5-6(9)1-4(11)2-7(5)10/h1-2H,3H2
InChIKeyGBQLLADPQXTFNY-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(bromomethyl)-5-iodobenzene?
The IUPAC name of 1,3-dibromo-2-(bromomethyl)-5-iodobenzene (CID 69164678) is 1,3-dibromo-2-(bromomethyl)-5-iodobenzene.
What is the SMILES notation for 1,3-dibromo-2-(bromomethyl)-5-iodobenzene?
The canonical SMILES for 1,3-dibromo-2-(bromomethyl)-5-iodobenzene is BrCc1c(Br)cc(I)cc1Br.
What is the InChIKey of 1,3-dibromo-2-(bromomethyl)-5-iodobenzene?
The InChIKey is GBQLLADPQXTFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br3I/c8-3-5-6(9)1-4(11)2-7(5)10/h1-2H,3H2.
What are the key properties of 1,3-dibromo-2-(bromomethyl)-5-iodobenzene?
1,3-dibromo-2-(bromomethyl)-5-iodobenzene has a molecular weight of 454.73 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-(bromomethyl)-5-iodobenzene is sourced from PubChem (CID 69164678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).