2-(2-bromoethyl)-3-methyloxirane

C5H9BrO — CID 558912

IUPAC2-(2-bromoethyl)-3-methyloxirane
SMILESCC1OC1CCBr
InChIInChI=1S/C5H9BrO/c1-4-5(7-4)2-3-6/h4-5H,2-3H2,1H3
InChIKeyNJAVZWJKTAVNMD-UHFFFAOYSA-N
MW165.03 g/mol
LogP1.56
Rot. Bonds2

About 2-(2-bromoethyl)-3-methyloxirane

2-(2-bromoethyl)-3-methyloxirane (PubChem CID 558912) has the molecular formula C5H9BrO and a molecular weight of 165.03 g/mol. Its IUPAC name is 2-(2-bromoethyl)-3-methyloxirane.

Molecular Properties

Compound Name2-(2-bromoethyl)-3-methyloxirane
PubChem CID558912
Molecular FormulaC5H9BrO
Molecular Weight165.03 g/mol
Exact Mass163.98
IUPAC Name2-(2-bromoethyl)-3-methyloxirane
SMILESCC1OC1CCBr
InChIInChI=1S/C5H9BrO/c1-4-5(7-4)2-3-6/h4-5H,2-3H2,1H3
InChIKeyNJAVZWJKTAVNMD-UHFFFAOYSA-N
XLogP1.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.56
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 2-(2-bromoethyl)-3-methyloxirane?
The IUPAC name of 2-(2-bromoethyl)-3-methyloxirane (CID 558912) is 2-(2-bromoethyl)-3-methyloxirane.
What is the SMILES notation for 2-(2-bromoethyl)-3-methyloxirane?
The canonical SMILES for 2-(2-bromoethyl)-3-methyloxirane is CC1OC1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-3-methyloxirane?
The InChIKey is NJAVZWJKTAVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO/c1-4-5(7-4)2-3-6/h4-5H,2-3H2,1H3.
What are the key properties of 2-(2-bromoethyl)-3-methyloxirane?
2-(2-bromoethyl)-3-methyloxirane has a molecular weight of 165.03 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-3-methyloxirane is sourced from PubChem (CID 558912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).