2-ethyl-1,3,2-dioxaborinane

C5H11BO2 — CID 642683

IUPAC2-ethyl-1,3,2-dioxaborinane
SMILESCCB1OCCCO1
InChIInChI=1S/C5H11BO2/c1-2-6-7-4-3-5-8-6/h2-5H2,1H3
InChIKeyVKYDVHZLOHHKNF-UHFFFAOYSA-N
MW113.95 g/mol
LogP0.93
Rot. Bonds1

About 2-ethyl-1,3,2-dioxaborinane

2-ethyl-1,3,2-dioxaborinane (PubChem CID 642683) has the molecular formula C5H11BO2 and a molecular weight of 113.95 g/mol. Its IUPAC name is 2-ethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-ethyl-1,3,2-dioxaborinane
PubChem CID642683
Molecular FormulaC5H11BO2
Molecular Weight113.95 g/mol
Exact Mass114.09
IUPAC Name2-ethyl-1,3,2-dioxaborinane
SMILESCCB1OCCCO1
InChIInChI=1S/C5H11BO2/c1-2-6-7-4-3-5-8-6/h2-5H2,1H3
InChIKeyVKYDVHZLOHHKNF-UHFFFAOYSA-N
XLogP0.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.95
LogP ≤ 50.93
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-ethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-ethyl-1,3,2-dioxaborinane (CID 642683) is 2-ethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-ethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-ethyl-1,3,2-dioxaborinane is CCB1OCCCO1.
What is the InChIKey of 2-ethyl-1,3,2-dioxaborinane?
The InChIKey is VKYDVHZLOHHKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO2/c1-2-6-7-4-3-5-8-6/h2-5H2,1H3.
What are the key properties of 2-ethyl-1,3,2-dioxaborinane?
2-ethyl-1,3,2-dioxaborinane has a molecular weight of 113.95 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 642683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).