3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole

C7H11ClN2O2 — CID 102661152

IUPAC3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
SMILESCCOCc1nc(C(C)Cl)no1
InChIInChI=1S/C7H11ClN2O2/c1-3-11-4-6-9-7(5(2)8)10-12-6/h5H,3-4H2,1-2H3
InChIKeyKRYRBWYWTDPPAT-UHFFFAOYSA-N
MW190.63 g/mol
LogP1.91
Rot. Bonds4

About 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole

3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole (PubChem CID 102661152) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
PubChem CID102661152
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Name3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
SMILESCCOCc1nc(C(C)Cl)no1
InChIInChI=1S/C7H11ClN2O2/c1-3-11-4-6-9-7(5(2)8)10-12-6/h5H,3-4H2,1-2H3
InChIKeyKRYRBWYWTDPPAT-UHFFFAOYSA-N
XLogP1.91
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole (CID 102661152) is 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole is CCOCc1nc(C(C)Cl)no1.
What is the InChIKey of 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is KRYRBWYWTDPPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2/c1-3-11-4-6-9-7(5(2)8)10-12-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 190.63 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).