2-bromo-1,4-diiodocyclohexane

C6H9BrI2 — CID 122583667

IUPAC2-bromo-1,4-diiodocyclohexane
SMILESBrC1CC(I)CCC1I
InChIInChI=1S/C6H9BrI2/c7-5-3-4(8)1-2-6(5)9/h4-6H,1-3H2
InChIKeyUSURIIYDKCOQBT-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.54
Rot. Bonds

About 2-bromo-1,4-diiodocyclohexane

2-bromo-1,4-diiodocyclohexane (PubChem CID 122583667) has the molecular formula C6H9BrI2 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-bromo-1,4-diiodocyclohexane.

Molecular Properties

Compound Name2-bromo-1,4-diiodocyclohexane
PubChem CID122583667
Molecular FormulaC6H9BrI2
Molecular Weight414.85 g/mol
Exact Mass413.80
IUPAC Name2-bromo-1,4-diiodocyclohexane
SMILESBrC1CC(I)CCC1I
InChIInChI=1S/C6H9BrI2/c7-5-3-4(8)1-2-6(5)9/h4-6H,1-3H2
InChIKeyUSURIIYDKCOQBT-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.54
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'}

Analyze 2-bromo-1,4-diiodocyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-diiodocyclohexane?
The IUPAC name of 2-bromo-1,4-diiodocyclohexane (CID 122583667) is 2-bromo-1,4-diiodocyclohexane.
What is the SMILES notation for 2-bromo-1,4-diiodocyclohexane?
The canonical SMILES for 2-bromo-1,4-diiodocyclohexane is BrC1CC(I)CCC1I.
What is the InChIKey of 2-bromo-1,4-diiodocyclohexane?
The InChIKey is USURIIYDKCOQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrI2/c7-5-3-4(8)1-2-6(5)9/h4-6H,1-3H2.
What are the key properties of 2-bromo-1,4-diiodocyclohexane?
2-bromo-1,4-diiodocyclohexane has a molecular weight of 414.85 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-diiodocyclohexane is sourced from PubChem (CID 122583667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).