1,3,6,2-Dioxazaborocane

C4H9BNO2 — CID 18401761

IUPAC—
SMILES[B]1OCCNCCO1
InChIInChI=1S/C4H9BNO2/c1-3-7-5-8-4-2-6-1/h6H,1-4H2
InChIKeySTZXKCNPSZTEPE-UHFFFAOYSA-N
MW113.93 g/mol
LogP-0.84
Rot. Bonds

About 1,3,6,2-Dioxazaborocane

1,3,6,2-Dioxazaborocane (PubChem CID 18401761) has the molecular formula C4H9BNO2 and a molecular weight of 113.93 g/mol.

Molecular Properties

Compound Name1,3,6,2-Dioxazaborocane
PubChem CID18401761
Molecular FormulaC4H9BNO2
Molecular Weight113.93 g/mol
Exact Mass114.07
IUPAC Name—
SMILES[B]1OCCNCCO1
InChIInChI=1S/C4H9BNO2/c1-3-7-5-8-4-2-6-1/h6H,1-4H2
InChIKeySTZXKCNPSZTEPE-UHFFFAOYSA-N
XLogP-0.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.93
LogP ≤ 5-0.84
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 1,3,6,2-Dioxazaborocane?
The IUPAC name of 1,3,6,2-Dioxazaborocane (CID 18401761) is not available.
What is the SMILES notation for 1,3,6,2-Dioxazaborocane?
The canonical SMILES for 1,3,6,2-Dioxazaborocane is [B]1OCCNCCO1.
What is the InChIKey of 1,3,6,2-Dioxazaborocane?
The InChIKey is STZXKCNPSZTEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BNO2/c1-3-7-5-8-4-2-6-1/h6H,1-4H2.
What are the key properties of 1,3,6,2-Dioxazaborocane?
1,3,6,2-Dioxazaborocane has a molecular weight of 113.93 g/mol, XLogP of -0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,2-Dioxazaborocane is sourced from PubChem (CID 18401761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).