3-bromo-2-methyl-2-propyloxirane

C6H11BrO — CID 141287947

IUPAC3-bromo-2-methyl-2-propyloxirane
SMILESCCCC1(C)OC1Br
InChIInChI=1S/C6H11BrO/c1-3-4-6(2)5(7)8-6/h5H,3-4H2,1-2H3
InChIKeyNOSVLTKSUSDEQA-UHFFFAOYSA-N
MW179.06 g/mol
LogP2.30
Rot. Bonds2

About 3-bromo-2-methyl-2-propyloxirane

3-bromo-2-methyl-2-propyloxirane (PubChem CID 141287947) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 3-bromo-2-methyl-2-propyloxirane.

Molecular Properties

Compound Name3-bromo-2-methyl-2-propyloxirane
PubChem CID141287947
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name3-bromo-2-methyl-2-propyloxirane
SMILESCCCC1(C)OC1Br
InChIInChI=1S/C6H11BrO/c1-3-4-6(2)5(7)8-6/h5H,3-4H2,1-2H3
InChIKeyNOSVLTKSUSDEQA-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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-bromo-2-methyl-2-propyloxirane?
The IUPAC name of 3-bromo-2-methyl-2-propyloxirane (CID 141287947) is 3-bromo-2-methyl-2-propyloxirane.
What is the SMILES notation for 3-bromo-2-methyl-2-propyloxirane?
The canonical SMILES for 3-bromo-2-methyl-2-propyloxirane is CCCC1(C)OC1Br.
What is the InChIKey of 3-bromo-2-methyl-2-propyloxirane?
The InChIKey is NOSVLTKSUSDEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-3-4-6(2)5(7)8-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-2-propyloxirane?
3-bromo-2-methyl-2-propyloxirane has a molecular weight of 179.06 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-2-propyloxirane is sourced from PubChem (CID 141287947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).