3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one

C12H13BO3 — CID 123171099

IUPAC3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2CC(C1)OB(c1ccccc1)O2
InChIInChI=1S/C12H13BO3/c14-10-6-11-8-12(7-10)16-13(15-11)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2
InChIKeyFYXVFXWGWUXREB-UHFFFAOYSA-N
MW216.05 g/mol
LogP0.92
Rot. Bonds1

About 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one

3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one (PubChem CID 123171099) has the molecular formula C12H13BO3 and a molecular weight of 216.05 g/mol. Its IUPAC name is 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one
PubChem CID123171099
Molecular FormulaC12H13BO3
Molecular Weight216.05 g/mol
Exact Mass216.10
IUPAC Name3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2CC(C1)OB(c1ccccc1)O2
InChIInChI=1S/C12H13BO3/c14-10-6-11-8-12(7-10)16-13(15-11)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2
InChIKeyFYXVFXWGWUXREB-UHFFFAOYSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.92
H-Bond Donors ≤ 50
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 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one (CID 123171099) is 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one is O=C1CC2CC(C1)OB(c1ccccc1)O2.
What is the InChIKey of 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
The InChIKey is FYXVFXWGWUXREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO3/c14-10-6-11-8-12(7-10)16-13(15-11)9-4-2-1-3-5-9/h1-5,11-12H,6-8H2.
What are the key properties of 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one?
3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one has a molecular weight of 216.05 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 123171099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).