1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole

C14H13BO3 — CID 70914453

IUPAC1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
SMILESCc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H13BO3/c1-10-2-5-12(6-3-10)18-13-7-4-11-9-17-15(16)14(11)8-13/h2-8,16H,9H2,1H3
InChIKeyMXLYACSUYXSSPY-UHFFFAOYSA-N
MW240.07 g/mol
LogP2.01
Rot. Bonds2

About 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole

1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole (PubChem CID 70914453) has the molecular formula C14H13BO3 and a molecular weight of 240.07 g/mol. Its IUPAC name is 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
PubChem CID70914453
Molecular FormulaC14H13BO3
Molecular Weight240.07 g/mol
Exact Mass240.10
IUPAC Name1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
SMILESCc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H13BO3/c1-10-2-5-12(6-3-10)18-13-7-4-11-9-17-15(16)14(11)8-13/h2-8,16H,9H2,1H3
InChIKeyMXLYACSUYXSSPY-UHFFFAOYSA-N
XLogP2.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole (CID 70914453) is 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole is Cc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole?
The InChIKey is MXLYACSUYXSSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO3/c1-10-2-5-12(6-3-10)18-13-7-4-11-9-17-15(16)14(11)8-13/h2-8,16H,9H2,1H3.
What are the key properties of 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole?
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole has a molecular weight of 240.07 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole is sourced from PubChem (CID 70914453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).