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

C12H11ClN2O3 — CID 81324814

IUPACethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C)cc(Cl)c2)n1
InChIInChI=1S/C12H11ClN2O3/c1-3-17-12(16)10-14-11(18-15-10)8-4-7(2)5-9(13)6-8/h4-6H,3H2,1-2H3
InChIKeyGASNVMHUEHDVGF-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.88
Rot. Bonds3

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

ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 81324814) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID81324814
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Nameethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C)cc(Cl)c2)n1
InChIInChI=1S/C12H11ClN2O3/c1-3-17-12(16)10-14-11(18-15-10)8-4-7(2)5-9(13)6-8/h4-6H,3H2,1-2H3
InChIKeyGASNVMHUEHDVGF-UHFFFAOYSA-N
XLogP2.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate (CID 81324814) is ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(C)cc(Cl)c2)n1.
What is the InChIKey of ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is GASNVMHUEHDVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-3-17-12(16)10-14-11(18-15-10)8-4-7(2)5-9(13)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 81324814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).