1-bromo-3-deuteriobenzene

C6H5Br — CID 50998435

IUPAC1-bromo-3-deuteriobenzene
SMILES[2H]c1cccc(Br)c1
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i2D
InChIKeyQARVLSVVCXYDNA-VMNATFBRSA-N
MW158.02 g/mol
LogP2.45
Rot. Bonds

About 1-bromo-3-deuteriobenzene

1-bromo-3-deuteriobenzene (PubChem CID 50998435) has the molecular formula C6H5Br and a molecular weight of 158.02 g/mol. Its IUPAC name is 1-bromo-3-deuteriobenzene.

Molecular Properties

Compound Name1-bromo-3-deuteriobenzene
PubChem CID50998435
Molecular FormulaC6H5Br
Molecular Weight158.02 g/mol
Exact Mass156.96
IUPAC Name1-bromo-3-deuteriobenzene
SMILES[2H]c1cccc(Br)c1
InChIInChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i2D
InChIKeyQARVLSVVCXYDNA-VMNATFBRSA-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 ≤ 500158.02
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-3-deuteriobenzene?
The IUPAC name of 1-bromo-3-deuteriobenzene (CID 50998435) is 1-bromo-3-deuteriobenzene.
What is the SMILES notation for 1-bromo-3-deuteriobenzene?
The canonical SMILES for 1-bromo-3-deuteriobenzene is [2H]c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-deuteriobenzene?
The InChIKey is QARVLSVVCXYDNA-VMNATFBRSA-N. The full InChI is InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i2D.
What are the key properties of 1-bromo-3-deuteriobenzene?
1-bromo-3-deuteriobenzene has a molecular weight of 158.02 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-3-deuteriobenzene is sourced from PubChem (CID 50998435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).