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

C11H11ClN2O2 — CID 23184363

IUPAC5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(C)Cl)n2)cc1
InChIInChI=1S/C11H11ClN2O2/c1-7(12)11-13-10(14-16-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3
InChIKeyKLXXFYYQCQGACJ-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.05
Rot. Bonds3

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

5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 23184363) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID23184363
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(C)Cl)n2)cc1
InChIInChI=1S/C11H11ClN2O2/c1-7(12)11-13-10(14-16-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3
InChIKeyKLXXFYYQCQGACJ-UHFFFAOYSA-N
XLogP3.05
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 53.05
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 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 23184363) is 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C(C)Cl)n2)cc1.
What is the InChIKey of 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is KLXXFYYQCQGACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-7(12)11-13-10(14-16-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3.
What are the key properties of 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 238.67 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 23184363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).