2-(chloromethyl)-3-ethyloxirane

C5H9ClO — CID 13088757

IUPAC2-(chloromethyl)-3-ethyloxirane
SMILESCCC1OC1CCl
InChIInChI=1S/C5H9ClO/c1-2-4-5(3-6)7-4/h4-5H,2-3H2,1H3
InChIKeyPNAYHDVCJCAJME-UHFFFAOYSA-N
MW120.58 g/mol
LogP1.40
Rot. Bonds2

About 2-(chloromethyl)-3-ethyloxirane

2-(chloromethyl)-3-ethyloxirane (PubChem CID 13088757) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is 2-(chloromethyl)-3-ethyloxirane.

Molecular Properties

Compound Name2-(chloromethyl)-3-ethyloxirane
PubChem CID13088757
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name2-(chloromethyl)-3-ethyloxirane
SMILESCCC1OC1CCl
InChIInChI=1S/C5H9ClO/c1-2-4-5(3-6)7-4/h4-5H,2-3H2,1H3
InChIKeyPNAYHDVCJCAJME-UHFFFAOYSA-N
XLogP1.40
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.40
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-(chloromethyl)-3-ethyloxirane?
The IUPAC name of 2-(chloromethyl)-3-ethyloxirane (CID 13088757) is 2-(chloromethyl)-3-ethyloxirane.
What is the SMILES notation for 2-(chloromethyl)-3-ethyloxirane?
The canonical SMILES for 2-(chloromethyl)-3-ethyloxirane is CCC1OC1CCl.
What is the InChIKey of 2-(chloromethyl)-3-ethyloxirane?
The InChIKey is PNAYHDVCJCAJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO/c1-2-4-5(3-6)7-4/h4-5H,2-3H2,1H3.
What are the key properties of 2-(chloromethyl)-3-ethyloxirane?
2-(chloromethyl)-3-ethyloxirane has a molecular weight of 120.58 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-ethyloxirane is sourced from PubChem (CID 13088757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).