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COCONUT Compound

PYRROLE

CNP0578490.0 · C4H5N · View on COCONUT ↗

2D Structure

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Identifiers

NamePYRROLE
IUPAC Namepyrrole
COCONUT IDCNP0578490.0
CAS109-97-7, 30604-81-0, 26120-22-9, 107760-17-8
InChIKeyKAESVJOAVNADME-UHFFFAOYSA-N
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
SMILESC1=CNC=C1

Properties

Molecular FormulaC4H5N
Molecular Weight67.09
Exact Mass67.04220
Log P (ALogP)1.01
TPSA15.79
H-Bond Donors / Acceptors1 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.47
NP-likeness-0.13

Classification

NP PathwayAlkaloids
NP SuperclassProline alkaloids
NP Class
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassHeteroaromatic compounds
Chemical SubclassHeteroaromatic compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (7)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1021/JF60160A010
  3. 10.1021/JF60220A012
  4. 10.1080/10412905.1990.9697860
  5. 10.1080/10412905.1995.9698558
  6. 10.1088/1752-7155/8/1/014001
  7. 10.1096/fj.06-6927com

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.