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

C6H4Br2 — CID 54590075

IUPAC1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBr[13c]1[13cH][13cH][13cH][13c](Br)[13cH]1
InChIInChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyJSRLURSZEMLAFO-IDEBNGHGSA-N
MW241.86 g/mol
LogP3.21
Rot. Bonds

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

1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 54590075) has the molecular formula C6H4Br2 and a molecular weight of 241.86 g/mol. Its IUPAC name is 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID54590075
Molecular FormulaC6H4Br2
Molecular Weight241.86 g/mol
Exact Mass239.89
IUPAC Name1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESBr[13c]1[13cH][13cH][13cH][13c](Br)[13cH]1
InChIInChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyJSRLURSZEMLAFO-IDEBNGHGSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.86
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 54590075) is 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is Br[13c]1[13cH][13cH][13cH][13c](Br)[13cH]1.
What is the InChIKey of 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is JSRLURSZEMLAFO-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 241.86 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 54590075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).