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

C13H12N2O5 — CID 63379720

IUPACethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2COc3ccccc3O2)n1
InChIInChI=1S/C13H12N2O5/c1-2-17-13(16)11-14-12(20-15-11)10-7-18-8-5-3-4-6-9(8)19-10/h3-6,10H,2,7H2,1H3
InChIKeyGBGHFOSYYSEVLU-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.76
Rot. Bonds3

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

ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 63379720) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID63379720
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2COc3ccccc3O2)n1
InChIInChI=1S/C13H12N2O5/c1-2-17-13(16)11-14-12(20-15-11)10-7-18-8-5-3-4-6-9(8)19-10/h3-6,10H,2,7H2,1H3
InChIKeyGBGHFOSYYSEVLU-UHFFFAOYSA-N
XLogP1.76
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate (CID 63379720) is ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C2COc3ccccc3O2)n1.
What is the InChIKey of ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is GBGHFOSYYSEVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-17-13(16)11-14-12(20-15-11)10-7-18-8-5-3-4-6-9(8)19-10/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 63379720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).