(2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid

C7H9BO3 — CID 162422450

IUPAC(2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid
SMILES[2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1OC
InChIInChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3/i2D,3D,4D,5D
InChIKeyVOAAEKKFGLPLLU-QFFDRWTDSA-N
MW155.98 g/mol
LogP-0.62
Rot. Bonds2

About (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid

(2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid (PubChem CID 162422450) has the molecular formula C7H9BO3 and a molecular weight of 155.98 g/mol. Its IUPAC name is (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name(2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid
PubChem CID162422450
Molecular FormulaC7H9BO3
Molecular Weight155.98 g/mol
Exact Mass156.09
IUPAC Name(2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid
SMILES[2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1OC
InChIInChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3/i2D,3D,4D,5D
InChIKeyVOAAEKKFGLPLLU-QFFDRWTDSA-N
XLogP-0.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.98
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)boronic acid
CID 2734370
2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid
CID 71116543
1,2,4,5-tetradeuterio-3,6-bis(trideuteriomethoxy)benzene
CID 90475750
1,2,4,5-tetradeuterio-3-methoxy-6-nitrosobenzene
CID 10261185
1-bromo-4-chloro-2,3,5,6-tetradeuteriobenzene;(4-chloro-2,3,5,6-tetradeuteriophenyl)boronic acid
CID 159824022
[3-(3-methoxyphenyl)phenyl]boronic acid
CID 23005394
N,2,2,2-tetradeuterio-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)acetamide
CID 165036392
[4-(5-methoxypyrimidin-2-yl)phenyl]boronic acid
CID 142404996
(4-methoxy-2,6-dimethylphenyl)boronic acid
CID 3716303
bis(3-methoxyphenyl)borinic acid
CID 153354662
(3,5-ditert-butyl-4-methoxyphenyl)boronic acid
CID 74891306
N-(2,3-dideuterio-4-methoxyphenyl)acetamide
CID 167581919

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid?
The IUPAC name of (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid (CID 162422450) is (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid.
What is the SMILES notation for (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid?
The canonical SMILES for (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid is [2H]c1c([2H])c(B(O)O)c([2H])c([2H])c1OC.
What is the InChIKey of (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid?
The InChIKey is VOAAEKKFGLPLLU-QFFDRWTDSA-N. The full InChI is InChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3/i2D,3D,4D,5D.
What are the key properties of (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid?
(2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid has a molecular weight of 155.98 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetradeuterio-4-methoxyphenyl)boronic acid is sourced from PubChem (CID 162422450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).