Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 11:31:30 UTC |
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Updated at | 2022-09-12 11:31:30 UTC |
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NP-MRD ID | NP0328232 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-acetyl-3-amino-1,4-dioxonaphthalene-2-carboximidic acid |
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Description | 5-Acetyl-3-amino-1,4-dioxo-1,4-dihydronaphthalene-2-carboximidic acid belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 5-Acetyl-3-amino-1,4-dioxo-1,4-dihydronaphthalene-2-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)C1=CC=CC2=C1C(=O)C(N)=C(C(N)=O)C2=O InChI=1S/C13H10N2O4/c1-5(16)6-3-2-4-7-8(6)12(18)10(14)9(11(7)17)13(15)19/h2-4H,14H2,1H3,(H2,15,19) |
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Synonyms | Value | Source |
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5-Acetyl-3-amino-1,4-dioxo-1,4-dihydronaphthalene-2-carboximidate | Generator |
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Chemical Formula | C13H10N2O4 |
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Average Mass | 258.2330 Da |
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Monoisotopic Mass | 258.06406 Da |
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IUPAC Name | 5-acetyl-3-amino-1,4-dioxo-1,4-dihydronaphthalene-2-carboxamide |
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Traditional Name | 5-acetyl-3-amino-1,4-dioxonaphthalene-2-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=CC=CC2=C1C(=O)C(N)=C(C(N)=O)C2=O |
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InChI Identifier | InChI=1S/C13H10N2O4/c1-5(16)6-3-2-4-7-8(6)12(18)10(14)9(11(7)17)13(15)19/h2-4H,14H2,1H3,(H2,15,19) |
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InChI Key | GEZOTJVKGITFJU-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalenecarboxylic acids and derivatives |
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Direct Parent | Naphthalenecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - 2-naphthalenecarboxylic acid or derivatives
- Naphthoquinone
- Acetophenone
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- Vinylogous amide
- Amino acid or derivatives
- Carboxamide group
- Ketone
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Enamine
- Primary amine
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Amine
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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