ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate

C11H9ClN2O3 — CID 6457478

IUPACethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyDNTKXLXLDDGVOB-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.57
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 6457478) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID6457478
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Nameethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyDNTKXLXLDDGVOB-UHFFFAOYSA-N
XLogP2.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate (CID 6457478) is ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is DNTKXLXLDDGVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 252.66 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 6457478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).