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

C11H16N2O4 — CID 65351798

IUPAC1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1nc(C2COCCO2)no1
InChIInChI=1S/C11H16N2O4/c1-7(2)8(14)5-10-12-11(13-17-10)9-6-15-3-4-16-9/h7,9H,3-6H2,1-2H3
InChIKeyHMODXZLLQFCOMA-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.93
Rot. Bonds4

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

1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (PubChem CID 65351798) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
PubChem CID65351798
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1nc(C2COCCO2)no1
InChIInChI=1S/C11H16N2O4/c1-7(2)8(14)5-10-12-11(13-17-10)9-6-15-3-4-16-9/h7,9H,3-6H2,1-2H3
InChIKeyHMODXZLLQFCOMA-UHFFFAOYSA-N
XLogP0.93
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methoxypropan-2-one
CID 65351799
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 65351655
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115826071
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 114286517
3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 65351602
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 65353537
3-[2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
CID 65353320
1-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 65415674
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65353536
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 65353018
1-[3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79664531

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (CID 65351798) is 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1nc(C2COCCO2)no1.
What is the InChIKey of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The InChIKey is HMODXZLLQFCOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7(2)8(14)5-10-12-11(13-17-10)9-6-15-3-4-16-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one has a molecular weight of 240.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylbutan-2-one is sourced from PubChem (CID 65351798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).