3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane

C3H3BO3 — CID 176621699

IUPAC3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane
SMILESC=CC12OB(O1)O2
InChIInChI=1S/C3H3BO3/c1-2-3-5-4(6-3)7-3/h2H,1H2
InChIKeyONQVDAIUIHQCQY-UHFFFAOYSA-N
MW97.87 g/mol
LogP-0.11
Rot. Bonds1

About 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane

3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane (PubChem CID 176621699) has the molecular formula C3H3BO3 and a molecular weight of 97.87 g/mol. Its IUPAC name is 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane.

Molecular Properties

Compound Name3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane
PubChem CID176621699
Molecular FormulaC3H3BO3
Molecular Weight97.87 g/mol
Exact Mass98.02
IUPAC Name3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane
SMILESC=CC12OB(O1)O2
InChIInChI=1S/C3H3BO3/c1-2-3-5-4(6-3)7-3/h2H,1H2
InChIKeyONQVDAIUIHQCQY-UHFFFAOYSA-N
XLogP-0.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.87
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane?
The IUPAC name of 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane (CID 176621699) is 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane.
What is the SMILES notation for 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane?
The canonical SMILES for 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane is C=CC12OB(O1)O2.
What is the InChIKey of 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane?
The InChIKey is ONQVDAIUIHQCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BO3/c1-2-3-5-4(6-3)7-3/h2H,1H2.
What are the key properties of 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane?
3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane has a molecular weight of 97.87 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2,4,5-trioxa-1-borabicyclo[1.1.1]pentane is sourced from PubChem (CID 176621699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).