1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C6H4BrI — CID 71309424

IUPAC1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBr[13c]1[13cH][13cH][13cH][13cH][13c]1I
InChIInChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyOIRHKGBNGGSCGS-IDEBNGHGSA-N
MW288.86 g/mol
LogP3.05
Rot. Bonds

About 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 71309424) has the molecular formula C6H4BrI and a molecular weight of 288.86 g/mol. Its IUPAC name is 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID71309424
Molecular FormulaC6H4BrI
Molecular Weight288.86 g/mol
Exact Mass287.87
IUPAC Name1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBr[13c]1[13cH][13cH][13cH][13cH][13c]1I
InChIInChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyOIRHKGBNGGSCGS-IDEBNGHGSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.86
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 71309424) is 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is Br[13c]1[13cH][13cH][13cH][13cH][13c]1I.
What is the InChIKey of 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is OIRHKGBNGGSCGS-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 288.86 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 71309424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).