bromo(1,2,3,4,5,6-13C6)cyclohexatriene

C6H5Br — CID 11298139

IUPACbromo(1,2,3,4,5,6-13C6)cyclohexatriene
SMILESBr[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyQARVLSVVCXYDNA-IDEBNGHGSA-N
MW162.96 g/mol
LogP2.45
Rot. Bonds

About bromo(1,2,3,4,5,6-13C6)cyclohexatriene

bromo(1,2,3,4,5,6-13C6)cyclohexatriene (PubChem CID 11298139) has the molecular formula C6H5Br and a molecular weight of 162.96 g/mol. Its IUPAC name is bromo(1,2,3,4,5,6-13C6)cyclohexatriene.

Molecular Properties

Compound Namebromo(1,2,3,4,5,6-13C6)cyclohexatriene
PubChem CID11298139
Molecular FormulaC6H5Br
Molecular Weight162.96 g/mol
Exact Mass161.98
IUPAC Namebromo(1,2,3,4,5,6-13C6)cyclohexatriene
SMILESBr[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyQARVLSVVCXYDNA-IDEBNGHGSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.96
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bromo(1,2,3,4,5,6-13C6)cyclohexatriene?
The IUPAC name of bromo(1,2,3,4,5,6-13C6)cyclohexatriene (CID 11298139) is bromo(1,2,3,4,5,6-13C6)cyclohexatriene.
What is the SMILES notation for bromo(1,2,3,4,5,6-13C6)cyclohexatriene?
The canonical SMILES for bromo(1,2,3,4,5,6-13C6)cyclohexatriene is Br[13c]1[13cH][13cH][13cH][13cH][13cH]1.
What is the InChIKey of bromo(1,2,3,4,5,6-13C6)cyclohexatriene?
The InChIKey is QARVLSVVCXYDNA-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of bromo(1,2,3,4,5,6-13C6)cyclohexatriene?
bromo(1,2,3,4,5,6-13C6)cyclohexatriene has a molecular weight of 162.96 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(1,2,3,4,5,6-13C6)cyclohexatriene is sourced from PubChem (CID 11298139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).