3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one

C11H18N2O2 — CID 63346826

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCCC(C(C)=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C11H18N2O2/c1-6-8(7(2)14)9-12-10(13-15-9)11(3,4)5/h8H,6H2,1-5H3
InChIKeyNBSOBNAOGZKKNQ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.45
Rot. Bonds3

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one (PubChem CID 63346826) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one
PubChem CID63346826
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCCC(C(C)=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C11H18N2O2/c1-6-8(7(2)14)9-12-10(13-15-9)11(3,4)5/h8H,6H2,1-5H3
InChIKeyNBSOBNAOGZKKNQ-UHFFFAOYSA-N
XLogP2.45
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one (CID 63346826) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one is CCC(C(C)=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The InChIKey is NBSOBNAOGZKKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-6-8(7(2)14)9-12-10(13-15-9)11(3,4)5/h8H,6H2,1-5H3.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one has a molecular weight of 210.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one is sourced from PubChem (CID 63346826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).