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COCONUT Compound

1-METHYL-2-PYRROLIDINONE

CNP0203476.0 · C5H9NO · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-METHYL-2-PYRROLIDINONE
IUPAC Name1-methylpyrrolidin-2-one
COCONUT IDCNP0203476.0
CAS872-50-4, 2687-44-7, 51013-18-4, 26138-58-9, 30207-69-3, 26876-92-6
InChIKeySECXISVLQFMRJM-UHFFFAOYSA-N
InChIInChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
SMILESCN1CCCC1=O

Properties

Molecular FormulaC5H9NO
Molecular Weight99.13
Exact Mass99.06841
Log P (ALogP)0.24
TPSA20.31
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.43
NP-likeness-0.70

Classification

NP PathwayAlkaloids
NP SuperclassOrnithine alkaloids
NP ClassPyrrolidine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyrrolidines
Chemical SubclassPyrrolidones

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (8)

  1. 10.1016/J.INDCROP.2012.02.029
  2. 10.1016/S0031-9422(98)00720-1
  3. 10.1016/s0031-9422(98)00720-1
  4. 10.1021/NP800097T
  5. 10.1021/np800097t
  6. 10.1055/S-0028-1084385
  7. 10.1271/NOGEIKAGAKU1924.61.1119
  8. 10.3389/FMOLB.2018.00096

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.