hydroperoxy-(4-methylphenyl)borinic acid

C7H9BO3 — CID 20750205

IUPAChydroperoxy-(4-methylphenyl)borinic acid
SMILESCc1ccc(B(O)OO)cc1
InChIInChI=1S/C7H9BO3/c1-6-2-4-7(5-3-6)8(9)11-10/h2-5,9-10H,1H3
InChIKeyJXUUIUZZCGUTMI-UHFFFAOYSA-N
MW151.96 g/mol
LogP0.17
Rot. Bonds2

About hydroperoxy-(4-methylphenyl)borinic acid

hydroperoxy-(4-methylphenyl)borinic acid (PubChem CID 20750205) has the molecular formula C7H9BO3 and a molecular weight of 151.96 g/mol. Its IUPAC name is hydroperoxy-(4-methylphenyl)borinic acid.

Molecular Properties

Compound Namehydroperoxy-(4-methylphenyl)borinic acid
PubChem CID20750205
Molecular FormulaC7H9BO3
Molecular Weight151.96 g/mol
Exact Mass152.06
IUPAC Namehydroperoxy-(4-methylphenyl)borinic acid
SMILESCc1ccc(B(O)OO)cc1
InChIInChI=1S/C7H9BO3/c1-6-2-4-7(5-3-6)8(9)11-10/h2-5,9-10H,1H3
InChIKeyJXUUIUZZCGUTMI-UHFFFAOYSA-N
XLogP0.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.96
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methylperoxy-(4-methylphenyl)borinic acid
CID 141178480
ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
bis(4-methylphenyl)borinic acid;methane
CID 158859792
(3-hydroxy-2,2-dimethylpropoxy)-(4-methylphenyl)borinic acid
CID 99738323
(4-methylphenyl)boronic acid;sulfur monoxide
CID 177162052
(4-methylphenyl)-phenylborinic acid
CID 143940886
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
boric acid;4-methylphenol
CID 67912006
(4-methylphenyl)-dioxidoborane
CID 18427408
(4-methylphenyl)-(4-phenoxyphenyl)borinic acid
CID 140548117
ethane;methanol;1,4-xylene
CID 171074418
platinum;1,4-xylene
CID 173034643

Frequently Asked Questions

What is the IUPAC name of hydroperoxy-(4-methylphenyl)borinic acid?
The IUPAC name of hydroperoxy-(4-methylphenyl)borinic acid (CID 20750205) is hydroperoxy-(4-methylphenyl)borinic acid.
What is the SMILES notation for hydroperoxy-(4-methylphenyl)borinic acid?
The canonical SMILES for hydroperoxy-(4-methylphenyl)borinic acid is Cc1ccc(B(O)OO)cc1.
What is the InChIKey of hydroperoxy-(4-methylphenyl)borinic acid?
The InChIKey is JXUUIUZZCGUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO3/c1-6-2-4-7(5-3-6)8(9)11-10/h2-5,9-10H,1H3.
What are the key properties of hydroperoxy-(4-methylphenyl)borinic acid?
hydroperoxy-(4-methylphenyl)borinic acid has a molecular weight of 151.96 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxy-(4-methylphenyl)borinic acid is sourced from PubChem (CID 20750205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).