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

C13H14N2O3 — CID 63379679

IUPACethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C13H14N2O3/c1-4-17-13(16)11-14-12(18-15-11)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3
InChIKeyWDPUANHBKJTSHR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.53
Rot. Bonds3

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

ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 63379679) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID63379679
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C13H14N2O3/c1-4-17-13(16)11-14-12(18-15-11)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3
InChIKeyWDPUANHBKJTSHR-UHFFFAOYSA-N
XLogP2.53
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate (CID 63379679) is ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(C)cc(C)c2)n1.
What is the InChIKey of ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is WDPUANHBKJTSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-17-13(16)11-14-12(18-15-11)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 63379679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).