(4-cyclopropylphenoxy)-methylperoxyborinic acid

C10H13BO4 — CID 174964148

IUPAC(4-cyclopropylphenoxy)-methylperoxyborinic acid
SMILESCOOB(O)Oc1ccc(C2CC2)cc1
InChIInChI=1S/C10H13BO4/c1-13-15-11(12)14-10-6-4-9(5-7-10)8-2-3-8/h4-8,12H,2-3H2,1H3
InChIKeyGJHVVDZHPLEKKZ-UHFFFAOYSA-N
MW208.02 g/mol
LogP1.50
Rot. Bonds5

About (4-cyclopropylphenoxy)-methylperoxyborinic acid

(4-cyclopropylphenoxy)-methylperoxyborinic acid (PubChem CID 174964148) has the molecular formula C10H13BO4 and a molecular weight of 208.02 g/mol. Its IUPAC name is (4-cyclopropylphenoxy)-methylperoxyborinic acid.

Molecular Properties

Compound Name(4-cyclopropylphenoxy)-methylperoxyborinic acid
PubChem CID174964148
Molecular FormulaC10H13BO4
Molecular Weight208.02 g/mol
Exact Mass208.09
IUPAC Name(4-cyclopropylphenoxy)-methylperoxyborinic acid
SMILESCOOB(O)Oc1ccc(C2CC2)cc1
InChIInChI=1S/C10H13BO4/c1-13-15-11(12)14-10-6-4-9(5-7-10)8-2-3-8/h4-8,12H,2-3H2,1H3
InChIKeyGJHVVDZHPLEKKZ-UHFFFAOYSA-N
XLogP1.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.02
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4-cyclopropylphenoxy)-methylperoxyborinic acid?
The IUPAC name of (4-cyclopropylphenoxy)-methylperoxyborinic acid (CID 174964148) is (4-cyclopropylphenoxy)-methylperoxyborinic acid.
What is the SMILES notation for (4-cyclopropylphenoxy)-methylperoxyborinic acid?
The canonical SMILES for (4-cyclopropylphenoxy)-methylperoxyborinic acid is COOB(O)Oc1ccc(C2CC2)cc1.
What is the InChIKey of (4-cyclopropylphenoxy)-methylperoxyborinic acid?
The InChIKey is GJHVVDZHPLEKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO4/c1-13-15-11(12)14-10-6-4-9(5-7-10)8-2-3-8/h4-8,12H,2-3H2,1H3.
What are the key properties of (4-cyclopropylphenoxy)-methylperoxyborinic acid?
(4-cyclopropylphenoxy)-methylperoxyborinic acid has a molecular weight of 208.02 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylphenoxy)-methylperoxyborinic acid is sourced from PubChem (CID 174964148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).