2-methyl-1,3,6,2-dioxazaborocane

C5H12BNO2 — CID 20769568

IUPAC2-methyl-1,3,6,2-dioxazaborocane
SMILESCB1OCCNCCO1
InChIInChI=1S/C5H12BNO2/c1-6-8-4-2-7-3-5-9-6/h7H,2-5H2,1H3
InChIKeyXUJQNRUTBLBLAX-UHFFFAOYSA-N
MW128.97 g/mol
LogP-0.26
Rot. Bonds

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

2-methyl-1,3,6,2-dioxazaborocane (PubChem CID 20769568) has the molecular formula C5H12BNO2 and a molecular weight of 128.97 g/mol. Its IUPAC name is 2-methyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-methyl-1,3,6,2-dioxazaborocane
PubChem CID20769568
Molecular FormulaC5H12BNO2
Molecular Weight128.97 g/mol
Exact Mass129.10
IUPAC Name2-methyl-1,3,6,2-dioxazaborocane
SMILESCB1OCCNCCO1
InChIInChI=1S/C5H12BNO2/c1-6-8-4-2-7-3-5-9-6/h7H,2-5H2,1H3
InChIKeyXUJQNRUTBLBLAX-UHFFFAOYSA-N
XLogP-0.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.97
LogP ≤ 5-0.26
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-methyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-methyl-1,3,6,2-dioxazaborocane (CID 20769568) is 2-methyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-methyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-methyl-1,3,6,2-dioxazaborocane is CB1OCCNCCO1.
What is the InChIKey of 2-methyl-1,3,6,2-dioxazaborocane?
The InChIKey is XUJQNRUTBLBLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO2/c1-6-8-4-2-7-3-5-9-6/h7H,2-5H2,1H3.
What are the key properties of 2-methyl-1,3,6,2-dioxazaborocane?
2-methyl-1,3,6,2-dioxazaborocane has a molecular weight of 128.97 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 20769568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).