1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one

C10H14N2O5 — CID 65351799

IUPAC1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1nc(C2COCCO2)no1
InChIInChI=1S/C10H14N2O5/c1-14-5-7(13)4-9-11-10(12-17-9)8-6-15-2-3-16-8/h8H,2-6H2,1H3
InChIKeyXVYFZKPYKMUSOZ-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.08
Rot. Bonds5

About 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one

1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one (PubChem CID 65351799) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
PubChem CID65351799
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1nc(C2COCCO2)no1
InChIInChI=1S/C10H14N2O5/c1-14-5-7(13)4-9-11-10(12-17-9)8-6-15-2-3-16-8/h8H,2-6H2,1H3
InChIKeyXVYFZKPYKMUSOZ-UHFFFAOYSA-N
XLogP-0.08
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65351704
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 65351798
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 65351655
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-3-methoxypropan-2-one
CID 63346911
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115826071
1-methoxy-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 106446024
1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 65405086
ethyl 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate
CID 115278513
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 114286517
1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344926
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65353536
3-[2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
CID 65353320

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
The IUPAC name of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one (CID 65351799) is 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one.
What is the SMILES notation for 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
The canonical SMILES for 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one is COCC(=O)Cc1nc(C2COCCO2)no1.
What is the InChIKey of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
The InChIKey is XVYFZKPYKMUSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-14-5-7(13)4-9-11-10(12-17-9)8-6-15-2-3-16-8/h8H,2-6H2,1H3.
What are the key properties of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one?
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one has a molecular weight of 242.23 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one is sourced from PubChem (CID 65351799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).