methylperoxy-(4-methylphenyl)borinic acid

C8H11BO3 — CID 141178480

IUPACmethylperoxy-(4-methylphenyl)borinic acid
SMILESCOOB(O)c1ccc(C)cc1
InChIInChI=1S/C8H11BO3/c1-7-3-5-8(6-4-7)9(10)12-11-2/h3-6,10H,1-2H3
InChIKeyXJFOGQOAANEBIQ-UHFFFAOYSA-N
MW165.98 g/mol
LogP0.26
Rot. Bonds3

About methylperoxy-(4-methylphenyl)borinic acid

methylperoxy-(4-methylphenyl)borinic acid (PubChem CID 141178480) has the molecular formula C8H11BO3 and a molecular weight of 165.98 g/mol. Its IUPAC name is methylperoxy-(4-methylphenyl)borinic acid.

Molecular Properties

Compound Namemethylperoxy-(4-methylphenyl)borinic acid
PubChem CID141178480
Molecular FormulaC8H11BO3
Molecular Weight165.98 g/mol
Exact Mass166.08
IUPAC Namemethylperoxy-(4-methylphenyl)borinic acid
SMILESCOOB(O)c1ccc(C)cc1
InChIInChI=1S/C8H11BO3/c1-7-3-5-8(6-4-7)9(10)12-11-2/h3-6,10H,1-2H3
InChIKeyXJFOGQOAANEBIQ-UHFFFAOYSA-N
XLogP0.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.98
LogP ≤ 50.26
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methylperoxy-(4-methylphenyl)borinic acid?
The IUPAC name of methylperoxy-(4-methylphenyl)borinic acid (CID 141178480) is methylperoxy-(4-methylphenyl)borinic acid.
What is the SMILES notation for methylperoxy-(4-methylphenyl)borinic acid?
The canonical SMILES for methylperoxy-(4-methylphenyl)borinic acid is COOB(O)c1ccc(C)cc1.
What is the InChIKey of methylperoxy-(4-methylphenyl)borinic acid?
The InChIKey is XJFOGQOAANEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO3/c1-7-3-5-8(6-4-7)9(10)12-11-2/h3-6,10H,1-2H3.
What are the key properties of methylperoxy-(4-methylphenyl)borinic acid?
methylperoxy-(4-methylphenyl)borinic acid has a molecular weight of 165.98 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylperoxy-(4-methylphenyl)borinic acid is sourced from PubChem (CID 141178480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).