2-(1-chloroethyl)-3-(chloromethyl)oxirane

C5H8Cl2O — CID 21452217

IUPAC2-(1-chloroethyl)-3-(chloromethyl)oxirane
SMILESCC(Cl)C1OC1CCl
InChIInChI=1S/C5H8Cl2O/c1-3(7)5-4(2-6)8-5/h3-5H,2H2,1H3
InChIKeyOLCJJGKCAJKPJT-UHFFFAOYSA-N
MW155.02 g/mol
LogP1.62
Rot. Bonds2

About 2-(1-chloroethyl)-3-(chloromethyl)oxirane

2-(1-chloroethyl)-3-(chloromethyl)oxirane (PubChem CID 21452217) has the molecular formula C5H8Cl2O and a molecular weight of 155.02 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(chloromethyl)oxirane.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(chloromethyl)oxirane
PubChem CID21452217
Molecular FormulaC5H8Cl2O
Molecular Weight155.02 g/mol
Exact Mass154.00
IUPAC Name2-(1-chloroethyl)-3-(chloromethyl)oxirane
SMILESCC(Cl)C1OC1CCl
InChIInChI=1S/C5H8Cl2O/c1-3(7)5-4(2-6)8-5/h3-5H,2H2,1H3
InChIKeyOLCJJGKCAJKPJT-UHFFFAOYSA-N
XLogP1.62
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.02
LogP ≤ 51.62
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-(1-chloroethyl)-3-(chloromethyl)oxirane?
The IUPAC name of 2-(1-chloroethyl)-3-(chloromethyl)oxirane (CID 21452217) is 2-(1-chloroethyl)-3-(chloromethyl)oxirane.
What is the SMILES notation for 2-(1-chloroethyl)-3-(chloromethyl)oxirane?
The canonical SMILES for 2-(1-chloroethyl)-3-(chloromethyl)oxirane is CC(Cl)C1OC1CCl.
What is the InChIKey of 2-(1-chloroethyl)-3-(chloromethyl)oxirane?
The InChIKey is OLCJJGKCAJKPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O/c1-3(7)5-4(2-6)8-5/h3-5H,2H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(chloromethyl)oxirane?
2-(1-chloroethyl)-3-(chloromethyl)oxirane has a molecular weight of 155.02 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(chloromethyl)oxirane is sourced from PubChem (CID 21452217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).