4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C11H16N2O3 — CID 65333430

IUPAC4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2CCCOC2)no1
InChIInChI=1S/C11H16N2O3/c1-8(14)4-5-10-12-11(13-16-10)9-3-2-6-15-7-9/h9H,2-7H2,1H3
InChIKeyVZAXTODHVWGTGR-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.49
Rot. Bonds4

About 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65333430) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65333430
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2CCCOC2)no1
InChIInChI=1S/C11H16N2O3/c1-8(14)4-5-10-12-11(13-16-10)9-3-2-6-15-7-9/h9H,2-7H2,1H3
InChIKeyVZAXTODHVWGTGR-UHFFFAOYSA-N
XLogP1.49
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65333430) is 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(C2CCCOC2)no1.
What is the InChIKey of 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is VZAXTODHVWGTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(14)4-5-10-12-11(13-16-10)9-3-2-6-15-7-9/h9H,2-7H2,1H3.
What are the key properties of 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65333430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).