1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane

C13H19NO3Si — CID 23278681

IUPAC1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane
SMILESc1ccc([Si]23OCCCN(CCO2)CCO3)cc1
InChIInChI=1S/C13H19NO3Si/c1-2-5-13(6-3-1)18-15-10-4-7-14(8-11-16-18)9-12-17-18/h1-3,5-6H,4,7-12H2
InChIKeyNWCSNJAFBJQXND-UHFFFAOYSA-N
MW265.38 g/mol
LogP0.60
Rot. Bonds1

About 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane

1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane (PubChem CID 23278681) has the molecular formula C13H19NO3Si and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane.

Molecular Properties

Compound Name1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane
PubChem CID23278681
Molecular FormulaC13H19NO3Si
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane
SMILESc1ccc([Si]23OCCCN(CCO2)CCO3)cc1
InChIInChI=1S/C13H19NO3Si/c1-2-5-13(6-3-1)18-15-10-4-7-14(8-11-16-18)9-12-17-18/h1-3,5-6H,4,7-12H2
InChIKeyNWCSNJAFBJQXND-UHFFFAOYSA-N
XLogP0.60
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane?
The IUPAC name of 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane (CID 23278681) is 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane.
What is the SMILES notation for 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane?
The canonical SMILES for 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane is c1ccc([Si]23OCCCN(CCO2)CCO3)cc1.
What is the InChIKey of 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane?
The InChIKey is NWCSNJAFBJQXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3Si/c1-2-5-13(6-3-1)18-15-10-4-7-14(8-11-16-18)9-12-17-18/h1-3,5-6H,4,7-12H2.
What are the key properties of 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane?
1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane has a molecular weight of 265.38 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,9,10-trioxa-6-aza-1-silabicyclo[4.3.3]dodecane is sourced from PubChem (CID 23278681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).