2-phenyl-1,3,2-dioxaborinan-5-ol

C9H11BO3 — CID 25062374

IUPAC2-phenyl-1,3,2-dioxaborinan-5-ol
SMILESOC1COB(c2ccccc2)OC1
InChIInChI=1S/C9H11BO3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyXETZALCKYDYUBO-UHFFFAOYSA-N
MW178.00 g/mol
LogP-0.21
Rot. Bonds1

About 2-phenyl-1,3,2-dioxaborinan-5-ol

2-phenyl-1,3,2-dioxaborinan-5-ol (PubChem CID 25062374) has the molecular formula C9H11BO3 and a molecular weight of 178.00 g/mol. Its IUPAC name is 2-phenyl-1,3,2-dioxaborinan-5-ol.

Molecular Properties

Compound Name2-phenyl-1,3,2-dioxaborinan-5-ol
PubChem CID25062374
Molecular FormulaC9H11BO3
Molecular Weight178.00 g/mol
Exact Mass178.08
IUPAC Name2-phenyl-1,3,2-dioxaborinan-5-ol
SMILESOC1COB(c2ccccc2)OC1
InChIInChI=1S/C9H11BO3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyXETZALCKYDYUBO-UHFFFAOYSA-N
XLogP-0.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 5-0.21
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 2-phenyl-1,3,2-dioxaborinan-5-ol?
The IUPAC name of 2-phenyl-1,3,2-dioxaborinan-5-ol (CID 25062374) is 2-phenyl-1,3,2-dioxaborinan-5-ol.
What is the SMILES notation for 2-phenyl-1,3,2-dioxaborinan-5-ol?
The canonical SMILES for 2-phenyl-1,3,2-dioxaborinan-5-ol is OC1COB(c2ccccc2)OC1.
What is the InChIKey of 2-phenyl-1,3,2-dioxaborinan-5-ol?
The InChIKey is XETZALCKYDYUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2.
What are the key properties of 2-phenyl-1,3,2-dioxaborinan-5-ol?
2-phenyl-1,3,2-dioxaborinan-5-ol has a molecular weight of 178.00 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3,2-dioxaborinan-5-ol is sourced from PubChem (CID 25062374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).