2-phenyl-1,3,2-dioxaborinane

C9H11BO2 — CID 642685

IUPAC2-phenyl-1,3,2-dioxaborinane
SMILESc1ccc(B2OCCCO2)cc1
InChIInChI=1S/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2
InChIKeyQLWMDSAMEIJLQB-UHFFFAOYSA-N
MW162.00 g/mol
LogP0.82
Rot. Bonds1

About 2-phenyl-1,3,2-dioxaborinane

2-phenyl-1,3,2-dioxaborinane (PubChem CID 642685) has the molecular formula C9H11BO2 and a molecular weight of 162.00 g/mol. Its IUPAC name is 2-phenyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-phenyl-1,3,2-dioxaborinane
PubChem CID642685
Molecular FormulaC9H11BO2
Molecular Weight162.00 g/mol
Exact Mass162.09
IUPAC Name2-phenyl-1,3,2-dioxaborinane
SMILESc1ccc(B2OCCCO2)cc1
InChIInChI=1S/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2
InChIKeyQLWMDSAMEIJLQB-UHFFFAOYSA-N
XLogP0.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dioxaborinane?
The IUPAC name of 2-phenyl-1,3,2-dioxaborinane (CID 642685) is 2-phenyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-phenyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-phenyl-1,3,2-dioxaborinane is c1ccc(B2OCCCO2)cc1.
What is the InChIKey of 2-phenyl-1,3,2-dioxaborinane?
The InChIKey is QLWMDSAMEIJLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-phenyl-1,3,2-dioxaborinane?
2-phenyl-1,3,2-dioxaborinane has a molecular weight of 162.00 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3,2-dioxaborinane is sourced from PubChem (CID 642685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).