2-bromo-5-iodocyclohexa-1,3-diene

C6H6BrI — CID 118458200

IUPAC2-bromo-5-iodocyclohexa-1,3-diene
SMILESBrC1=CCC(I)C=C1
InChIInChI=1S/C6H6BrI/c7-5-1-3-6(8)4-2-5/h1-3,6H,4H2
InChIKeyAGAMFZHIJWNZEG-UHFFFAOYSA-N
MW284.92 g/mol
LogP3.03
Rot. Bonds

About 2-bromo-5-iodocyclohexa-1,3-diene

2-bromo-5-iodocyclohexa-1,3-diene (PubChem CID 118458200) has the molecular formula C6H6BrI and a molecular weight of 284.92 g/mol. Its IUPAC name is 2-bromo-5-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-iodocyclohexa-1,3-diene
PubChem CID118458200
Molecular FormulaC6H6BrI
Molecular Weight284.92 g/mol
Exact Mass283.87
IUPAC Name2-bromo-5-iodocyclohexa-1,3-diene
SMILESBrC1=CCC(I)C=C1
InChIInChI=1S/C6H6BrI/c7-5-1-3-6(8)4-2-5/h1-3,6H,4H2
InChIKeyAGAMFZHIJWNZEG-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.92
LogP ≤ 53.03
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 2-bromo-5-iodocyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-iodocyclohexa-1,3-diene (CID 118458200) is 2-bromo-5-iodocyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-iodocyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-iodocyclohexa-1,3-diene is BrC1=CCC(I)C=C1.
What is the InChIKey of 2-bromo-5-iodocyclohexa-1,3-diene?
The InChIKey is AGAMFZHIJWNZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrI/c7-5-1-3-6(8)4-2-5/h1-3,6H,4H2.
What are the key properties of 2-bromo-5-iodocyclohexa-1,3-diene?
2-bromo-5-iodocyclohexa-1,3-diene has a molecular weight of 284.92 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-iodocyclohexa-1,3-diene is sourced from PubChem (CID 118458200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).