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COCONUT Compound

Nicotyrine

CNP0199510.0 · C10H10N2 · View on COCONUT ↗

2D Structure

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Identifiers

NameNicotyrine
IUPAC Name3-(1-methylpyrrol-2-yl)pyridine
COCONUT IDCNP0199510.0
CAS487-19-4
InChIKeyRYFOJXFXERAMLS-UHFFFAOYSA-N
InChIInChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
SMILESCN1C=CC=C1C1=CC=CN=C1

Properties

Molecular FormulaC10H10N2
Molecular Weight158.20
Exact Mass158.08440
Log P (ALogP)2.09
TPSA17.82
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness-1.53

Classification

NP PathwayAlkaloids
NP SuperclassNicotinic acid alkaloids
NP ClassPyridine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyridines and derivatives
Chemical SubclassMethylpyridines

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum; Nicotiana tabacum L.” in COCONUT

References (5)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/food.19880321030
  3. 10.1016/j.lfs.2005.09.009
  4. 10.1016/s0021-9673(00)81822-1
  5. 10.1271/BBB1961.47.507

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.