benzylperoxy(phenyl)borinic acid

C13H13BO3 — CID 53421874

IUPACbenzylperoxy(phenyl)borinic acid
SMILESOB(OOCc1ccccc1)c1ccccc1
InChIInChI=1S/C13H13BO3/c15-14(13-9-5-2-6-10-13)17-16-11-12-7-3-1-4-8-12/h1-10,15H,11H2
InChIKeyKAGKQBNFNPOKRR-UHFFFAOYSA-N
MW228.06 g/mol
LogP1.52
Rot. Bonds5

About benzylperoxy(phenyl)borinic acid

benzylperoxy(phenyl)borinic acid (PubChem CID 53421874) has the molecular formula C13H13BO3 and a molecular weight of 228.06 g/mol. Its IUPAC name is benzylperoxy(phenyl)borinic acid.

Molecular Properties

Compound Namebenzylperoxy(phenyl)borinic acid
PubChem CID53421874
Molecular FormulaC13H13BO3
Molecular Weight228.06 g/mol
Exact Mass228.10
IUPAC Namebenzylperoxy(phenyl)borinic acid
SMILESOB(OOCc1ccccc1)c1ccccc1
InChIInChI=1S/C13H13BO3/c15-14(13-9-5-2-6-10-13)17-16-11-12-7-3-1-4-8-12/h1-10,15H,11H2
InChIKeyKAGKQBNFNPOKRR-UHFFFAOYSA-N
XLogP1.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 51.52
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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Related Compounds

(2-methoxyphenyl)methylperoxy-phenylborinic acid
CID 87565141
methylperoxy(phenyl)borinic acid;hydrofluoride
CID 175302073
phenyl(phenylperoxy)borinic acid
CID 87134111
phenyl(2-phenylethoxy)borinic acid
CID 175423698
phenyl(2-trimethylsilylethoxymethylperoxy)borinic acid
CID 141056027
hydroxymethoxy(phenyl)borinic acid
CID 66666392
ethoxy(phenyl)borinic acid
CID 67134240
(4-phenylmethoxyphenyl)boronic acid
CID 2734314
methoxymethylbenzene;vanadium
CID 167445376
methoxymethylbenzene;silane
CID 174277199
benzyl hydroxy sulfate
CID 174960485
phenyl(prop-2-enoxy)borinic acid
CID 67292977

Frequently Asked Questions

What is the IUPAC name of benzylperoxy(phenyl)borinic acid?
The IUPAC name of benzylperoxy(phenyl)borinic acid (CID 53421874) is benzylperoxy(phenyl)borinic acid.
What is the SMILES notation for benzylperoxy(phenyl)borinic acid?
The canonical SMILES for benzylperoxy(phenyl)borinic acid is OB(OOCc1ccccc1)c1ccccc1.
What is the InChIKey of benzylperoxy(phenyl)borinic acid?
The InChIKey is KAGKQBNFNPOKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BO3/c15-14(13-9-5-2-6-10-13)17-16-11-12-7-3-1-4-8-12/h1-10,15H,11H2.
What are the key properties of benzylperoxy(phenyl)borinic acid?
benzylperoxy(phenyl)borinic acid has a molecular weight of 228.06 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylperoxy(phenyl)borinic acid is sourced from PubChem (CID 53421874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).