3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one

C10H10N2O4 — CID 135988488

IUPAC3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)[nH]2)cc1OC
InChIInChI=1S/C10H10N2O4/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(13)16-12-9/h3-5H,1-2H3,(H,11,12,13)
InChIKeyQJPCTSWXCGZURM-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.05
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one

3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 135988488) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID135988488
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)[nH]2)cc1OC
InChIInChI=1S/C10H10N2O4/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(13)16-12-9/h3-5H,1-2H3,(H,11,12,13)
InChIKeyQJPCTSWXCGZURM-UHFFFAOYSA-N
XLogP1.05
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one (CID 135988488) is 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one is COc1ccc(-c2noc(=O)[nH]2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QJPCTSWXCGZURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(13)16-12-9/h3-5H,1-2H3,(H,11,12,13).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 222.20 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135988488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).