1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene

C6H4BrCl — CID 71309398

IUPAC1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene
SMILES[2H]c1c([2H])c(Br)c([2H])c([2H])c1Cl
InChIInChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H/i1D,2D,3D,4D
InChIKeyNHDODQWIKUYWMW-RHQRLBAQSA-N
MW195.48 g/mol
LogP3.10
Rot. Bonds

About 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene

1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene (PubChem CID 71309398) has the molecular formula C6H4BrCl and a molecular weight of 195.48 g/mol. Its IUPAC name is 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene
PubChem CID71309398
Molecular FormulaC6H4BrCl
Molecular Weight195.48 g/mol
Exact Mass193.94
IUPAC Name1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene
SMILES[2H]c1c([2H])c(Br)c([2H])c([2H])c1Cl
InChIInChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H/i1D,2D,3D,4D
InChIKeyNHDODQWIKUYWMW-RHQRLBAQSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene?
The IUPAC name of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene (CID 71309398) is 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene.
What is the SMILES notation for 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene?
The canonical SMILES for 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene is [2H]c1c([2H])c(Br)c([2H])c([2H])c1Cl.
What is the InChIKey of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene?
The InChIKey is NHDODQWIKUYWMW-RHQRLBAQSA-N. The full InChI is InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H/i1D,2D,3D,4D.
What are the key properties of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene?
1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene has a molecular weight of 195.48 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene is sourced from PubChem (CID 71309398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).