3-(2-bromoethyl)-2,2-dimethyloxirane

C6H11BrO — CID 11557379

IUPAC3-(2-bromoethyl)-2,2-dimethyloxirane
SMILESCC1(C)OC1CCBr
InChIInChI=1S/C6H11BrO/c1-6(2)5(8-6)3-4-7/h5H,3-4H2,1-2H3
InChIKeyTXUXYPWWGVREPA-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds2

About 3-(2-bromoethyl)-2,2-dimethyloxirane

3-(2-bromoethyl)-2,2-dimethyloxirane (PubChem CID 11557379) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(2-bromoethyl)-2,2-dimethyloxirane
PubChem CID11557379
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name3-(2-bromoethyl)-2,2-dimethyloxirane
SMILESCC1(C)OC1CCBr
InChIInChI=1S/C6H11BrO/c1-6(2)5(8-6)3-4-7/h5H,3-4H2,1-2H3
InChIKeyTXUXYPWWGVREPA-UHFFFAOYSA-N
XLogP1.95
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(2-bromoethyl)-2,2-dimethyloxirane (CID 11557379) is 3-(2-bromoethyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(2-bromoethyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(2-bromoethyl)-2,2-dimethyloxirane is CC1(C)OC1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-2,2-dimethyloxirane?
The InChIKey is TXUXYPWWGVREPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-6(2)5(8-6)3-4-7/h5H,3-4H2,1-2H3.
What are the key properties of 3-(2-bromoethyl)-2,2-dimethyloxirane?
3-(2-bromoethyl)-2,2-dimethyloxirane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2,2-dimethyloxirane is sourced from PubChem (CID 11557379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).