Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:22:04 UTC |
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Updated at | 2022-09-05 20:22:05 UTC |
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NP-MRD ID | NP0219394 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanimidic acid |
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Description | 2-[(Dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanimidic acid belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. 2-[(dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanimidic acid is found in Acrodontium salmoneum. 2-[(Dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | NC(=O)C(COC(Cl)Cl)C(O)C1=CC=C(C=C1)[N+]([O-])=O InChI=1S/C11H12Cl2N2O5/c12-11(13)20-5-8(10(14)17)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-9,11,16H,5H2,(H2,14,17) |
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Synonyms | Value | Source |
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2-[(Dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanimidate | Generator |
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Chemical Formula | C11H12Cl2N2O5 |
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Average Mass | 323.1300 Da |
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Monoisotopic Mass | 322.01233 Da |
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IUPAC Name | 2-[(dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanamide |
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Traditional Name | 2-[(dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)C(COC(Cl)Cl)C(O)C1=CC=C(C=C1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C11H12Cl2N2O5/c12-11(13)20-5-8(10(14)17)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-9,11,16H,5H2,(H2,14,17) |
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InChI Key | FHDPTOGOPLCNDA-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 nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Nitrobenzenes |
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Direct Parent | Nitrobenzenes |
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Alternative Parents | |
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Substituents | - Nitrobenzene
- Nitroaromatic compound
- Fatty amide
- Fatty acyl
- Carboxamide group
- C-nitro compound
- Primary carboxylic acid amide
- Organic nitro compound
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organic oxoazanium
- Organic 1,3-dipolar compound
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alkyl halide
- Alkyl chloride
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Aromatic alcohol
- Organic zwitterion
- Organic nitrogen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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