4-bromo-2,2-dimethyloxolane

C6H11BrO — CID 20579122

IUPAC4-bromo-2,2-dimethyloxolane
SMILESCC1(C)CC(Br)CO1
InChIInChI=1S/C6H11BrO/c1-6(2)3-5(7)4-8-6/h5H,3-4H2,1-2H3
InChIKeyWPUVLTGFJSBYIO-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds

About 4-bromo-2,2-dimethyloxolane

4-bromo-2,2-dimethyloxolane (PubChem CID 20579122) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 4-bromo-2,2-dimethyloxolane.

Molecular Properties

Compound Name4-bromo-2,2-dimethyloxolane
PubChem CID20579122
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name4-bromo-2,2-dimethyloxolane
SMILESCC1(C)CC(Br)CO1
InChIInChI=1S/C6H11BrO/c1-6(2)3-5(7)4-8-6/h5H,3-4H2,1-2H3
InChIKeyWPUVLTGFJSBYIO-UHFFFAOYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-dimethyloxolane?
The IUPAC name of 4-bromo-2,2-dimethyloxolane (CID 20579122) is 4-bromo-2,2-dimethyloxolane.
What is the SMILES notation for 4-bromo-2,2-dimethyloxolane?
The canonical SMILES for 4-bromo-2,2-dimethyloxolane is CC1(C)CC(Br)CO1.
What is the InChIKey of 4-bromo-2,2-dimethyloxolane?
The InChIKey is WPUVLTGFJSBYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-6(2)3-5(7)4-8-6/h5H,3-4H2,1-2H3.
What are the key properties of 4-bromo-2,2-dimethyloxolane?
4-bromo-2,2-dimethyloxolane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethyloxolane is sourced from PubChem (CID 20579122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).