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

C13H14N2O4 — CID 103096087

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
SMILESCCC(O)c1noc(-c2cccc3c2OCCO3)n1
InChIInChI=1S/C13H14N2O4/c1-2-9(16)12-14-13(19-15-12)8-4-3-5-10-11(8)18-7-6-17-10/h3-5,9,16H,2,6-7H2,1H3
InChIKeyMAYHZNCRGGELBK-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.95
Rot. Bonds3

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

1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol (PubChem CID 103096087) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
PubChem CID103096087
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
SMILESCCC(O)c1noc(-c2cccc3c2OCCO3)n1
InChIInChI=1S/C13H14N2O4/c1-2-9(16)12-14-13(19-15-12)8-4-3-5-10-11(8)18-7-6-17-10/h3-5,9,16H,2,6-7H2,1H3
InChIKeyMAYHZNCRGGELBK-UHFFFAOYSA-N
XLogP1.95
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol with MolForge

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Related Compounds

1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660825
N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 55065622
cyclopropyl-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324642
1-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096104
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096385
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)propan-1-ol
CID 103096254
1-[5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096362
1-[5-(2,4-difluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096111
1-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096202
1-[5-(5-ethylfuran-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096436
1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096524

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]propan-1-ol?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol (CID 103096087) is 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol is CCC(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]propan-1-ol?
The InChIKey is MAYHZNCRGGELBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-9(16)12-14-13(19-15-12)8-4-3-5-10-11(8)18-7-6-17-10/h3-5,9,16H,2,6-7H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol?
1-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol has a molecular weight of 262.26 g/mol, XLogP of 1.95, 3 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]propan-1-ol is sourced from PubChem (CID 103096087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).