1,4-dibromo-2-iodocyclohexane

C6H9Br2I — CID 122583601

IUPAC1,4-dibromo-2-iodocyclohexane
SMILESBrC1CCC(Br)C(I)C1
InChIInChI=1S/C6H9Br2I/c7-4-1-2-5(8)6(9)3-4/h4-6H,1-3H2
InChIKeyDSFKUGCRUHLCSD-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.50
Rot. Bonds

About 1,4-dibromo-2-iodocyclohexane

1,4-dibromo-2-iodocyclohexane (PubChem CID 122583601) has the molecular formula C6H9Br2I and a molecular weight of 367.85 g/mol. Its IUPAC name is 1,4-dibromo-2-iodocyclohexane.

Molecular Properties

Compound Name1,4-dibromo-2-iodocyclohexane
PubChem CID122583601
Molecular FormulaC6H9Br2I
Molecular Weight367.85 g/mol
Exact Mass365.81
IUPAC Name1,4-dibromo-2-iodocyclohexane
SMILESBrC1CCC(Br)C(I)C1
InChIInChI=1S/C6H9Br2I/c7-4-1-2-5(8)6(9)3-4/h4-6H,1-3H2
InChIKeyDSFKUGCRUHLCSD-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.50
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 1,4-dibromo-2-iodocyclohexane?
The IUPAC name of 1,4-dibromo-2-iodocyclohexane (CID 122583601) is 1,4-dibromo-2-iodocyclohexane.
What is the SMILES notation for 1,4-dibromo-2-iodocyclohexane?
The canonical SMILES for 1,4-dibromo-2-iodocyclohexane is BrC1CCC(Br)C(I)C1.
What is the InChIKey of 1,4-dibromo-2-iodocyclohexane?
The InChIKey is DSFKUGCRUHLCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br2I/c7-4-1-2-5(8)6(9)3-4/h4-6H,1-3H2.
What are the key properties of 1,4-dibromo-2-iodocyclohexane?
1,4-dibromo-2-iodocyclohexane has a molecular weight of 367.85 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-iodocyclohexane is sourced from PubChem (CID 122583601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).