1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C12H13N3O2 — CID 107504595

IUPAC1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2cc(C)nc(C)c2)no1
InChIInChI=1S/C12H13N3O2/c1-7-4-10(5-8(2)13-7)12-14-11(17-15-12)6-9(3)16/h4-5H,6H2,1-3H3
InChIKeyAJBQYSZOZYEQGM-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.88
Rot. Bonds3

About 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 107504595) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID107504595
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2cc(C)nc(C)c2)no1
InChIInChI=1S/C12H13N3O2/c1-7-4-10(5-8(2)13-7)12-14-11(17-15-12)6-9(3)16/h4-5H,6H2,1-3H3
InChIKeyAJBQYSZOZYEQGM-UHFFFAOYSA-N
XLogP1.88
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 107504612
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107504626
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 107504625
N-[2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 107502081
5-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 107501897
1-cyclopropyl-2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107502112
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
1-cyclopropyl-2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 107504658
1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 103399766
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 107504595) is 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CC(=O)Cc1nc(-c2cc(C)nc(C)c2)no1.
What is the InChIKey of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is AJBQYSZOZYEQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-4-10(5-8(2)13-7)12-14-11(17-15-12)6-9(3)16/h4-5H,6H2,1-3H3.
What are the key properties of 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 231.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 107504595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).