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

C14H13N3O3 — CID 24687028

IUPAC1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1ccc(-c2noc(CN3C(=O)CCC3=O)n2)cc1
InChIInChI=1S/C14H13N3O3/c1-9-2-4-10(5-3-9)14-15-11(20-16-14)8-17-12(18)6-7-13(17)19/h2-5H,6-8H2,1H3
InChIKeyBLDAEBBTVXGCMH-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.69
Rot. Bonds3

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

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 24687028) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
PubChem CID24687028
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1ccc(-c2noc(CN3C(=O)CCC3=O)n2)cc1
InChIInChI=1S/C14H13N3O3/c1-9-2-4-10(5-3-9)14-15-11(20-16-14)8-17-12(18)6-7-13(17)19/h2-5H,6-8H2,1H3
InChIKeyBLDAEBBTVXGCMH-UHFFFAOYSA-N
XLogP1.69
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 53101071
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
(5S)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 40875043
(5R)-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 39959090
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 18194708
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9209344
6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077309
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
6-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077269
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66215802
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione (CID 24687028) is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione is Cc1ccc(-c2noc(CN3C(=O)CCC3=O)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is BLDAEBBTVXGCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-2-4-10(5-3-9)14-15-11(20-16-14)8-17-12(18)6-7-13(17)19/h2-5H,6-8H2,1H3.
What are the key properties of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 271.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 24687028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).