ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate

C13H12N2O4 — CID 63379362

IUPACethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C13H12N2O4/c1-2-17-13(16)11-14-12(19-15-11)9-3-4-10-8(7-9)5-6-18-10/h3-4,7H,2,5-6H2,1H3
InChIKeyLBDDHRAXTOKNCX-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.85
Rot. Bonds3

About ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 63379362) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID63379362
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Nameethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C13H12N2O4/c1-2-17-13(16)11-14-12(19-15-11)9-3-4-10-8(7-9)5-6-18-10/h3-4,7H,2,5-6H2,1H3
InChIKeyLBDDHRAXTOKNCX-UHFFFAOYSA-N
XLogP1.85
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate (CID 63379362) is ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is LBDDHRAXTOKNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-17-13(16)11-14-12(19-15-11)9-3-4-10-8(7-9)5-6-18-10/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 63379362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).