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COCONUT Compound

4,5-dibromo-1h-pyrrole-2-carboxamide

CNP0164192.0 · C5H4Br2N2O · View on COCONUT ↗

2D Structure

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Identifiers

Name4,5-dibromo-1h-pyrrole-2-carboxamide
IUPAC Name4,5-dibromo-1~{H}-pyrrole-2-carboxamide
COCONUT IDCNP0164192.0
CAS34649-20-2
InChIKeyVTWHNVAKXBNGFV-UHFFFAOYSA-N
InChIInChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)
SMILESNC(=O)C1=CC(Br)=C(Br)N1

Properties

Molecular FormulaC5H4Br2N2O
Molecular Weight267.91
Exact Mass265.86904
Log P (ALogP)1.64
TPSA58.88
H-Bond Donors / Acceptors2 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.80
NP-likeness0.69

Classification

NP PathwayAlkaloids
NP SuperclassProline alkaloids
NP ClassPyrrole alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyrroles
Chemical SubclassPyrrole carboxylic acids and derivatives

Reported in GR-MAPs Plants

Cestrum nocturnum as “Cestrum nocturnum” in COCONUT

References (9)

  1. 10.1016/0040-4020(77)88001-0
  2. 10.1016/0040-4020(96)00387-0
  3. 10.1016/S0040-4039(97)01405-6
  4. 10.1021/JM0102856
  5. 10.1021/NP900539J
  6. 10.1021/OL802263J
  7. 10.1021/acs.jnatprod.9b00863
  8. 10.1021/jm0102856
  9. 10.1021/np900539j

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.