acetylperoxyboronic acid

C2H5BO5 — CID 10176131

IUPACacetylperoxyboronic acid
SMILESCC(=O)OOB(O)O
InChIInChI=1S/C2H5BO5/c1-2(4)7-8-3(5)6/h5-6H,1H3
InChIKeyRCAHPIIQLGZRKW-UHFFFAOYSA-N
MW119.87 g/mol
LogP-1.55
Rot. Bonds2

About acetylperoxyboronic acid

acetylperoxyboronic acid (PubChem CID 10176131) has the molecular formula C2H5BO5 and a molecular weight of 119.87 g/mol. Its IUPAC name is acetylperoxyboronic acid.

Molecular Properties

Compound Nameacetylperoxyboronic acid
PubChem CID10176131
Molecular FormulaC2H5BO5
Molecular Weight119.87 g/mol
Exact Mass120.02
IUPAC Nameacetylperoxyboronic acid
SMILESCC(=O)OOB(O)O
InChIInChI=1S/C2H5BO5/c1-2(4)7-8-3(5)6/h5-6H,1H3
InChIKeyRCAHPIIQLGZRKW-UHFFFAOYSA-N
XLogP-1.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.87
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 acetylperoxyboronic acid?
The IUPAC name of acetylperoxyboronic acid (CID 10176131) is acetylperoxyboronic acid.
What is the SMILES notation for acetylperoxyboronic acid?
The canonical SMILES for acetylperoxyboronic acid is CC(=O)OOB(O)O.
What is the InChIKey of acetylperoxyboronic acid?
The InChIKey is RCAHPIIQLGZRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5BO5/c1-2(4)7-8-3(5)6/h5-6H,1H3.
What are the key properties of acetylperoxyboronic acid?
acetylperoxyboronic acid has a molecular weight of 119.87 g/mol, XLogP of -1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylperoxyboronic acid is sourced from PubChem (CID 10176131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).