1-bromo-2,3,4,5,6-pentadeuteriobenzene

C6H5Br — CID 2723968

IUPAC1-bromo-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H]
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
InChIKeyQARVLSVVCXYDNA-RALIUCGRSA-N
MW162.04 g/mol
LogP2.45
Rot. Bonds

About 1-bromo-2,3,4,5,6-pentadeuteriobenzene

1-bromo-2,3,4,5,6-pentadeuteriobenzene (PubChem CID 2723968) has the molecular formula C6H5Br and a molecular weight of 162.04 g/mol. Its IUPAC name is 1-bromo-2,3,4,5,6-pentadeuteriobenzene.

Molecular Properties

Compound Name1-bromo-2,3,4,5,6-pentadeuteriobenzene
PubChem CID2723968
Molecular FormulaC6H5Br
Molecular Weight162.04 g/mol
Exact Mass160.99
IUPAC Name1-bromo-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H]
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
InChIKeyQARVLSVVCXYDNA-RALIUCGRSA-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 ≤ 500162.04
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,4,5,6-pentadeuteriobenzene?
The IUPAC name of 1-bromo-2,3,4,5,6-pentadeuteriobenzene (CID 2723968) is 1-bromo-2,3,4,5,6-pentadeuteriobenzene.
What is the SMILES notation for 1-bromo-2,3,4,5,6-pentadeuteriobenzene?
The canonical SMILES for 1-bromo-2,3,4,5,6-pentadeuteriobenzene is [2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H].
What is the InChIKey of 1-bromo-2,3,4,5,6-pentadeuteriobenzene?
The InChIKey is QARVLSVVCXYDNA-RALIUCGRSA-N. The full InChI is InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D.
What are the key properties of 1-bromo-2,3,4,5,6-pentadeuteriobenzene?
1-bromo-2,3,4,5,6-pentadeuteriobenzene has a molecular weight of 162.04 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 1-bromo-2,3,4,5,6-pentadeuteriobenzene is sourced from PubChem (CID 2723968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).