3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione

C14H13N3O3 — CID 136572226

IUPAC3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1ccccc1-c1noc(CC2CC(=O)NC2=O)n1
InChIInChI=1S/C14H13N3O3/c1-8-4-2-3-5-10(8)13-16-12(20-17-13)7-9-6-11(18)15-14(9)19/h2-5,9H,6-7H2,1H3,(H,15,18,19)
InChIKeySBSURIMBJMFOTB-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.25
Rot. Bonds3

About 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione

3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 136572226) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
PubChem CID136572226
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1ccccc1-c1noc(CC2CC(=O)NC2=O)n1
InChIInChI=1S/C14H13N3O3/c1-8-4-2-3-5-10(8)13-16-12(20-17-13)7-9-6-11(18)15-14(9)19/h2-5,9H,6-7H2,1H3,(H,15,18,19)
InChIKeySBSURIMBJMFOTB-UHFFFAOYSA-N
XLogP1.25
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione (CID 136572226) is 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione is Cc1ccccc1-c1noc(CC2CC(=O)NC2=O)n1.
What is the InChIKey of 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is SBSURIMBJMFOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-4-2-3-5-10(8)13-16-12(20-17-13)7-9-6-11(18)15-14(9)19/h2-5,9H,6-7H2,1H3,(H,15,18,19).
What are the key properties of 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 271.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 136572226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).