3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one

C15H13N3O4 — CID 156589447

IUPAC3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one
SMILESCOc1ccc(-c2noc(C3C=CC(=O)N=C3)n2)cc1OC
InChIInChI=1S/C15H13N3O4/c1-20-11-5-3-9(7-12(11)21-2)14-17-15(22-18-14)10-4-6-13(19)16-8-10/h3-8,10H,1-2H3
InChIKeySAINECIMXFKYLL-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.00
Rot. Bonds4

About 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one (PubChem CID 156589447) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one
PubChem CID156589447
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one
SMILESCOc1ccc(-c2noc(C3C=CC(=O)N=C3)n2)cc1OC
InChIInChI=1S/C15H13N3O4/c1-20-11-5-3-9(7-12(11)21-2)14-17-15(22-18-14)10-4-6-13(19)16-8-10/h3-8,10H,1-2H3
InChIKeySAINECIMXFKYLL-UHFFFAOYSA-N
XLogP2.00
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one (CID 156589447) is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one is COc1ccc(-c2noc(C3C=CC(=O)N=C3)n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one?
The InChIKey is SAINECIMXFKYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-20-11-5-3-9(7-12(11)21-2)14-17-15(22-18-14)10-4-6-13(19)16-8-10/h3-8,10H,1-2H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one?
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one has a molecular weight of 299.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3H-pyridin-6-one is sourced from PubChem (CID 156589447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).