13678-79-0
CNP0239517.0 · C10H15NO · View on COCONUT ↗
Identifiers
| Name | 13678-79-0 |
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| IUPAC Name | 1-isopentylpyrrole-2-carbaldehyde |
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| COCONUT ID | CNP0239517.0 |
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| InChIKey | JVGRNRKMDAVBIH-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H15NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h3-4,6,8-9H,5,7H2,1-2H3 |
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| SMILES | CC(C)CCN1C=CC=C1C=O |
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Properties
| Molecular Formula | C10H15NO |
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| Molecular Weight | 165.24 |
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| Exact Mass | 165.11536 |
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| Log P (ALogP) | 2.35 |
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| TPSA | 22.00 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.63 |
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| NP-likeness | -0.92 |
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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 | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Carbonyl compounds |
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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.
