| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:33 UTC |
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| Update Date | 2025-03-25 00:47:44 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02163704 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H12N2O |
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| Molecular Mass | 200.095 |
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| SMILES | CC1(C)CNC(=O)c2cc(C#N)ccc21 |
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| InChI Key | NZPPUNPHAUHSPS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | isoquinolines and derivatives |
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| Subclass | isoquinolones and derivatives |
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| Direct Parent | isoquinolones and derivatives |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | azacyclic compoundsbenzenoidscarboxylic acids and derivativeshydrocarbon derivativeslactamsnitrilesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundssecondary carboxylic acid amidestetrahydroisoquinolines |
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| Substituents | nitrilelactamazacyclecarboxamide groupcarboxylic acid derivativesecondary carboxylic acid amideorganic oxideorganic oxygen compoundaromatic heteropolycyclic compoundorganonitrogen compoundtetrahydroisoquinolineorganopnictogen compoundisoquinolonehydrocarbon derivativebenzenoidorganic nitrogen compoundcarbonitrileorganooxygen compound |
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