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COCONUT Compound

2-ACETYLPYRROLE

CNP0200282.0 · C6H7NO · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-ACETYLPYRROLE
IUPAC Name1-(1~{H}-pyrrol-2-yl)ethanone
COCONUT IDCNP0200282.0
CAS1072-83-9
InChIKeyIGJQUJNPMOYEJY-UHFFFAOYSA-N
InChIInChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
SMILESCC(=O)C1=CC=CN1

Properties

Molecular FormulaC6H7NO
Molecular Weight109.13
Exact Mass109.05276
Log P (ALogP)1.22
TPSA32.86
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness-0.44

Classification

NP PathwayAlkaloids
NP SuperclassProline alkaloids
NP ClassPyrrole alkaloids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (15)

  1. 10.1002/BMC.969
  2. 10.1002/MBO3.859
  3. 10.1002/mbo3.859
  4. 10.1016/J.CHROMA.2004.03.057
  5. 10.1021/JF302075W
  6. 10.1021/JF60160A010
  7. 10.1021/JF60160A011
  8. 10.1021/JF60214A042
  9. 10.1021/jf302075w
  10. 10.1271/BBB1961.48.2847
  11. 10.1271/BBB1961.51.1449
  12. 10.1271/BBB1961.55.2117
  13. 10.3109/08958378.2013.878005
  14. 10.3390/MOLECULES24050928
  15. 10.5650/JOS1956.40.216

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.