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

C11H9ClN2O3 — CID 55191222

IUPACethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3
InChIKeyLVLBACGOBSNFOM-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.57
Rot. Bonds3

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

ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 55191222) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID55191222
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Nameethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3
InChIKeyLVLBACGOBSNFOM-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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Related Compounds

Ethyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 1419107
Ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 25247831
Carbamic acid, (3-(p-chlorophenyl)-1,2,4-oxadiazol-5-yl)methyl ester
CID 56274
Ethyl 3-phenyl-(1,2,4)oxadiazole-5-carboxylate
CID 6461838
Ethyl 3-(3-chlorophenyl)-(1,2,4)oxadiazole-5-carboxylate
CID 1472624
1-(3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl)ethan-1-one
CID 63346526
3-(2-Chlorophenyl)-5-(2-methoxyethoxy)-1,2,4-oxadiazole
CID 53563203
(3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl)methanol
CID 2763407
Ethyl 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 6457478
Methyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 16486026
Ethyl 3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole-5-carboxylate
CID 4912870
Ethyl 3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 1472632

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate (CID 55191222) is ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccccc2Cl)no1.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is LVLBACGOBSNFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(2-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-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 55191222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).