4,5-dibromo-1H-pyrrole-2-carbonitrile
CNP0328076.0 · C5H2Br2N2 · View on COCONUT ↗
Identifiers
| Name | 4,5-dibromo-1H-pyrrole-2-carbonitrile |
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| IUPAC Name | 4,5-dibromo-1~{H}-pyrrole-2-carbonitrile |
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| COCONUT ID | CNP0328076.0 |
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| CAS | 34649-19-9 |
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| InChIKey | VNVJCGBSMPWVIT-UHFFFAOYSA-N |
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| InChI | InChI=1S/C5H2Br2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H |
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| SMILES | N#CC1=CC(Br)=C(Br)N1 |
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Properties
| Molecular Formula | C5H2Br2N2 |
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| Molecular Weight | 249.89 |
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| Exact Mass | 247.85847 |
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| Log P (ALogP) | 2.41 |
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| TPSA | 39.58 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.75 |
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| NP-likeness | 0.27 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | Proline alkaloids |
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| NP Class | Pyrrole alkaloids |
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| Chemical Superclass | Organohalogen compounds |
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| Chemical Class | Aryl halides |
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| Chemical Subclass | Aryl bromides |
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Reported in GR-MAPs Plants
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.
