1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol

C12H12N2O4 — CID 102660825

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESCC(O)c1noc(-c2cccc3c2OCCO3)n1
InChIInChI=1S/C12H12N2O4/c1-7(15)11-13-12(18-14-11)8-3-2-4-9-10(8)17-6-5-16-9/h2-4,7,15H,5-6H2,1H3
InChIKeyMAHZLMNNHGSDEY-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.56
Rot. Bonds2

About 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol

1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol (PubChem CID 102660825) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
PubChem CID102660825
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESCC(O)c1noc(-c2cccc3c2OCCO3)n1
InChIInChI=1S/C12H12N2O4/c1-7(15)11-13-12(18-14-11)8-3-2-4-9-10(8)17-6-5-16-9/h2-4,7,15H,5-6H2,1H3
InChIKeyMAHZLMNNHGSDEY-UHFFFAOYSA-N
XLogP1.56
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol (CID 102660825) is 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol is CC(O)c1noc(-c2cccc3c2OCCO3)n1.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The InChIKey is MAHZLMNNHGSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(15)11-13-12(18-14-11)8-3-2-4-9-10(8)17-6-5-16-9/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol?
1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol has a molecular weight of 248.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol is sourced from PubChem (CID 102660825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).