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

C13H14N2O3 — CID 112685410

IUPACethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(CC)cc2)o1
InChIInChI=1S/C13H14N2O3/c1-3-9-5-7-10(8-6-9)11-14-15-12(18-11)13(16)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyRGLPZTNKMRWGQC-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.48
Rot. Bonds4

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

ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112685410) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112685410
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(CC)cc2)o1
InChIInChI=1S/C13H14N2O3/c1-3-9-5-7-10(8-6-9)11-14-15-12(18-11)13(16)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyRGLPZTNKMRWGQC-UHFFFAOYSA-N
XLogP2.48
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate (CID 112685410) is ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccc(CC)cc2)o1.
What is the InChIKey of ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is RGLPZTNKMRWGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-9-5-7-10(8-6-9)11-14-15-12(18-11)13(16)17-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112685410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).