1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid

C12H10BBrCl2O2 — CID 159824022

IUPAC1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid
SMILES[2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1Cl.[2H]c1c([2H])c(Br)c([2H])c([2H])c1Cl
InChIInChI=1S/C6H6BClO2.C6H4BrCl/c8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(8)4-2-5/h1-4,9-10H;1-4H/i2*1D,2D,3D,4D
InChIKeyNMPGLSODDUYUNA-QVJIRNCKSA-N
MW355.88 g/mol
LogP3.12
Rot. Bonds1

About 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid

1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid (PubChem CID 159824022) has the molecular formula C12H10BBrCl2O2 and a molecular weight of 355.88 g/mol. Its IUPAC name is 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid
PubChem CID159824022
Molecular FormulaC12H10BBrCl2O2
Molecular Weight355.88 g/mol
Exact Mass353.98
IUPAC Name1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid
SMILES[2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1Cl.[2H]c1c([2H])c(Br)c([2H])c([2H])c1Cl
InChIInChI=1S/C6H6BClO2.C6H4BrCl/c8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(8)4-2-5/h1-4,9-10H;1-4H/i2*1D,2D,3D,4D
InChIKeyNMPGLSODDUYUNA-QVJIRNCKSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.88
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid?
The IUPAC name of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid (CID 159824022) is 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid.
What is the SMILES notation for 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid?
The canonical SMILES for 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid is [2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1Cl.[2H]c1c([2H])c(Br)c([2H])c([2H])c1Cl.
What is the InChIKey of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid?
The InChIKey is NMPGLSODDUYUNA-QVJIRNCKSA-N. The full InChI is InChI=1S/C6H6BClO2.C6H4BrCl/c8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(8)4-2-5/h1-4,9-10H;1-4H/i2*1D,2D,3D,4D.
What are the key properties of 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid?
1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid has a molecular weight of 355.88 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid is sourced from PubChem (CID 159824022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).