ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate

C13H14N2O3 — CID 53429625

IUPACethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2noc(CC)n2)c1
InChIInChI=1S/C13H14N2O3/c1-3-11-14-12(15-18-11)9-6-5-7-10(8-9)13(16)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyYKLAIEJAARWSHQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.48
Rot. Bonds4

About ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate

ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate (PubChem CID 53429625) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate
PubChem CID53429625
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2noc(CC)n2)c1
InChIInChI=1S/C13H14N2O3/c1-3-11-14-12(15-18-11)9-6-5-7-10(8-9)13(16)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyYKLAIEJAARWSHQ-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 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate?
The IUPAC name of ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate (CID 53429625) is ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate.
What is the SMILES notation for ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate?
The canonical SMILES for ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate is CCOC(=O)c1cccc(-c2noc(CC)n2)c1.
What is the InChIKey of ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate?
The InChIKey is YKLAIEJAARWSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-11-14-12(15-18-11)9-6-5-7-10(8-9)13(16)17-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate?
ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate 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 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate is sourced from PubChem (CID 53429625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).