2-(bromomethyl)-3-ethyl-2-methyloxirane

C6H11BrO — CID 88757170

IUPAC2-(bromomethyl)-3-ethyl-2-methyloxirane
SMILESCCC1OC1(C)CBr
InChIInChI=1S/C6H11BrO/c1-3-5-6(2,4-7)8-5/h5H,3-4H2,1-2H3
InChIKeyBHVGCLOLHCJZRR-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds2

About 2-(bromomethyl)-3-ethyl-2-methyloxirane

2-(bromomethyl)-3-ethyl-2-methyloxirane (PubChem CID 88757170) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 2-(bromomethyl)-3-ethyl-2-methyloxirane.

Molecular Properties

Compound Name2-(bromomethyl)-3-ethyl-2-methyloxirane
PubChem CID88757170
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name2-(bromomethyl)-3-ethyl-2-methyloxirane
SMILESCCC1OC1(C)CBr
InChIInChI=1S/C6H11BrO/c1-3-5-6(2,4-7)8-5/h5H,3-4H2,1-2H3
InChIKeyBHVGCLOLHCJZRR-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'}

Analyze 2-(bromomethyl)-3-ethyl-2-methyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-ethyl-2-methyloxirane?
The IUPAC name of 2-(bromomethyl)-3-ethyl-2-methyloxirane (CID 88757170) is 2-(bromomethyl)-3-ethyl-2-methyloxirane.
What is the SMILES notation for 2-(bromomethyl)-3-ethyl-2-methyloxirane?
The canonical SMILES for 2-(bromomethyl)-3-ethyl-2-methyloxirane is CCC1OC1(C)CBr.
What is the InChIKey of 2-(bromomethyl)-3-ethyl-2-methyloxirane?
The InChIKey is BHVGCLOLHCJZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-3-5-6(2,4-7)8-5/h5H,3-4H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-ethyl-2-methyloxirane?
2-(bromomethyl)-3-ethyl-2-methyloxirane 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 2-(bromomethyl)-3-ethyl-2-methyloxirane is sourced from PubChem (CID 88757170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).