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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL276849
CHEMBL276849
Compound Name 2-PYRROLIDONE
ChEMBL Synonyms Pyrrolidin-2-one
Max Phase 0
Trade Names
Molecular Formula C4H7NO

Additional synonyms for CHEMBL276849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCN1
Standard InChI InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
Standard InChI Key HNJBEVLQSNELDL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL276849

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
85.1 85.0528 -0.37 0 29.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .06 -1.09 -1.09 0 6 0.43

Structural Alerts

There are no structural alerts for CHEMBL276849

Compound Cross References

ChemSpider ChemSpider:HNJBEVLQSNELDL-UHFFFAOYSA-N
PubChem SID: 144208828 SID: 144213576
Wikipedia 2-Pyrrolidone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL276849



ACToR 616-45-5 22580-55-8
Brenda 106946 7106 43201
ChEBI 36592
eMolecules 490964
EPA CompTox Dashboard DTXSID8027246
FDA SRS KKL5D39EOL
Human Metabolome Database HMDB0002039
IBM Patent System 3DFC6B353BAC338B181F4F9FE73FA0E5 5C3832BE2205992AF35B1A8BF9F4DBCA
Mcule MCULE-3061780794
Metabolights MTBLC36592
MolPort MolPort-003-928-391
Nikkaji J1.663B
NMRShiftDB 10008988
PDBe BAQ
PubChem 12025
PubChem: Thomson Pharma 15090787
SureChEMBL SCHEMBL2389
ZINC ZINC000014684428

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HNJBEVLQSNELDL-UHFFFAOYSA-N spacer
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