bromo(413C)cyclohexatriene

C6H5Br — CID 66995401

IUPACbromo(413C)cyclohexatriene
SMILESBrc1cc[13cH]cc1
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1
InChIKeyQARVLSVVCXYDNA-OUBTZVSYSA-N
MW158.00 g/mol
LogP2.45
Rot. Bonds

About bromo(413C)cyclohexatriene

bromo(413C)cyclohexatriene (PubChem CID 66995401) has the molecular formula C6H5Br and a molecular weight of 158.00 g/mol. Its IUPAC name is bromo(413C)cyclohexatriene.

Molecular Properties

Compound Namebromo(413C)cyclohexatriene
PubChem CID66995401
Molecular FormulaC6H5Br
Molecular Weight158.00 g/mol
Exact Mass156.96
IUPAC Namebromo(413C)cyclohexatriene
SMILESBrc1cc[13cH]cc1
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1
InChIKeyQARVLSVVCXYDNA-OUBTZVSYSA-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 ≤ 500158.00
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(413C)cyclohexatriene?
The IUPAC name of bromo(413C)cyclohexatriene (CID 66995401) is bromo(413C)cyclohexatriene.
What is the SMILES notation for bromo(413C)cyclohexatriene?
The canonical SMILES for bromo(413C)cyclohexatriene is Brc1cc[13cH]cc1.
What is the InChIKey of bromo(413C)cyclohexatriene?
The InChIKey is QARVLSVVCXYDNA-OUBTZVSYSA-N. The full InChI is InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1+1.
What are the key properties of bromo(413C)cyclohexatriene?
bromo(413C)cyclohexatriene has a molecular weight of 158.00 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(413C)cyclohexatriene is sourced from PubChem (CID 66995401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).