Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 09:34:43 UTC |
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Updated at | 2022-09-09 09:34:44 UTC |
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NP-MRD ID | NP0282652 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,5-dibromo-1-methylpyrrole-2-carboxylate |
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Description | Methyl 4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylate belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). methyl 4,5-dibromo-1-methylpyrrole-2-carboxylate is found in Agelas mauritiana. Methyl 4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CC(Br)=C(Br)N1C InChI=1S/C7H7Br2NO2/c1-10-5(7(11)12-2)3-4(8)6(10)9/h3H,1-2H3 |
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Synonyms | Value | Source |
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Methyl 4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylic acid | Generator | Methyl-45-dibromocarboxylic acid methyl ester | ChEMBL | Methyl-45-dibromocarboxylate methyl ester | Generator | Methyl 4,5-dibromo-1-methylpyrrole-2-carboxylic acid | Generator |
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Chemical Formula | C7H7Br2NO2 |
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Average Mass | 296.9460 Da |
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Monoisotopic Mass | 294.88435 Da |
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IUPAC Name | methyl 4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylate |
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Traditional Name | methyl 4,5-dibromo-1-methylpyrrole-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC(Br)=C(Br)N1C |
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InChI Identifier | InChI=1S/C7H7Br2NO2/c1-10-5(7(11)12-2)3-4(8)6(10)9/h3H,1-2H3 |
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InChI Key | UTOZAUBXQWRZIF-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrroles |
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Sub Class | Pyrrole carboxylic acids and derivatives |
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Direct Parent | Pyrrole carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pyrrole-2-carboxylic acid or derivatives
- Aryl bromide
- Aryl halide
- N-methylpyrrole
- Substituted pyrrole
- Heteroaromatic compound
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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