2-ethyl-1,3,6,2-dioxazaborocane

C6H14BNO2 — CID 575031

IUPAC2-ethyl-1,3,6,2-dioxazaborocane
SMILESCCB1OCCNCCO1
InChIInChI=1S/C6H14BNO2/c1-2-7-9-5-3-8-4-6-10-7/h8H,2-6H2,1H3
InChIKeyOVNPNOZVNANQEY-UHFFFAOYSA-N
MW143.00 g/mol
LogP0.13
Rot. Bonds1

About 2-ethyl-1,3,6,2-dioxazaborocane

2-ethyl-1,3,6,2-dioxazaborocane (PubChem CID 575031) has the molecular formula C6H14BNO2 and a molecular weight of 143.00 g/mol. Its IUPAC name is 2-ethyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-ethyl-1,3,6,2-dioxazaborocane
PubChem CID575031
Molecular FormulaC6H14BNO2
Molecular Weight143.00 g/mol
Exact Mass143.11
IUPAC Name2-ethyl-1,3,6,2-dioxazaborocane
SMILESCCB1OCCNCCO1
InChIInChI=1S/C6H14BNO2/c1-2-7-9-5-3-8-4-6-10-7/h8H,2-6H2,1H3
InChIKeyOVNPNOZVNANQEY-UHFFFAOYSA-N
XLogP0.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.00
LogP ≤ 50.13
H-Bond Donors ≤ 51
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 2-ethyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-ethyl-1,3,6,2-dioxazaborocane (CID 575031) is 2-ethyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-ethyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-ethyl-1,3,6,2-dioxazaborocane is CCB1OCCNCCO1.
What is the InChIKey of 2-ethyl-1,3,6,2-dioxazaborocane?
The InChIKey is OVNPNOZVNANQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BNO2/c1-2-7-9-5-3-8-4-6-10-7/h8H,2-6H2,1H3.
What are the key properties of 2-ethyl-1,3,6,2-dioxazaborocane?
2-ethyl-1,3,6,2-dioxazaborocane has a molecular weight of 143.00 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).