2,5-dimethyl-1,3,2-dioxaborinane

C5H11BO2 — CID 21361876

IUPAC2,5-dimethyl-1,3,2-dioxaborinane
SMILESCB1OCC(C)CO1
InChIInChI=1S/C5H11BO2/c1-5-3-7-6(2)8-4-5/h5H,3-4H2,1-2H3
InChIKeyPZOGJBQJLLTLLA-UHFFFAOYSA-N
MW113.95 g/mol
LogP0.79
Rot. Bonds

About 2,5-dimethyl-1,3,2-dioxaborinane

2,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 21361876) has the molecular formula C5H11BO2 and a molecular weight of 113.95 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2,5-dimethyl-1,3,2-dioxaborinane
PubChem CID21361876
Molecular FormulaC5H11BO2
Molecular Weight113.95 g/mol
Exact Mass114.09
IUPAC Name2,5-dimethyl-1,3,2-dioxaborinane
SMILESCB1OCC(C)CO1
InChIInChI=1S/C5H11BO2/c1-5-3-7-6(2)8-4-5/h5H,3-4H2,1-2H3
InChIKeyPZOGJBQJLLTLLA-UHFFFAOYSA-N
XLogP0.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.95
LogP ≤ 50.79
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 2,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2,5-dimethyl-1,3,2-dioxaborinane (CID 21361876) is 2,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2,5-dimethyl-1,3,2-dioxaborinane is CB1OCC(C)CO1.
What is the InChIKey of 2,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is PZOGJBQJLLTLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO2/c1-5-3-7-6(2)8-4-5/h5H,3-4H2,1-2H3.
What are the key properties of 2,5-dimethyl-1,3,2-dioxaborinane?
2,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 113.95 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 21361876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).