1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole

C13H11BO3 — CID 22346826

IUPAC1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C13H11BO3/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyFQDFSPUTOJOLJG-UHFFFAOYSA-N
MW226.04 g/mol
LogP1.70
Rot. Bonds2

About 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole

1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole (PubChem CID 22346826) has the molecular formula C13H11BO3 and a molecular weight of 226.04 g/mol. Its IUPAC name is 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
PubChem CID22346826
Molecular FormulaC13H11BO3
Molecular Weight226.04 g/mol
Exact Mass226.08
IUPAC Name1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C13H11BO3/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyFQDFSPUTOJOLJG-UHFFFAOYSA-N
XLogP1.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.04
LogP ≤ 51.70
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-5-phenoxy-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole (CID 22346826) is 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole is OB1OCc2cc(Oc3ccccc3)ccc21.
What is the InChIKey of 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole?
The InChIKey is FQDFSPUTOJOLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BO3/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8,15H,9H2.
What are the key properties of 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole?
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole has a molecular weight of 226.04 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 22346826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).