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Molecule
4-Diazo-3,4-Dihydro-7-Nitro-3-Oxo-1-Naphthalenesulfonic Acid
CAS: 63589-25-3 · C10H5N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63589-25-3
- Molecular Formula
- C10H5N3O6S
- Molecular Mass
- 295.23 g/mol
Identifiers
CAS Registry Number
63589-25-3
SMILES
[N-]=[N+]=C1C(=O)C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc21
InChI Key
ARWGNJSGPHDIKK-UHFFFAOYSA-N
InChI
InChI=1S/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H,17,18,19)
Names and Synonyms
- 4-Diazo-3,4-Dihydro-7-Nitro-3-Oxo-1-Naphthalenesulfonic Acid Systematic Name
- 1-Naphthalenesulfonic acid, 4-diazo-3,4-dihydro-7-nitro-3-oxo- Synonym
- 1-Naphthalenediazonium, 2-hydroxy-6-nitro-4-sulfo-, hydroxide, inner salt Synonym
- 4-Diazo-3,4-dihydro-7-nitro-3-oxo-1-naphthalenesulfonic acid Synonym
- 1-Diazo-2-oxo-6-nitronaphthalene-4-sulfonic acid Synonym
- 6-Nitro-1,2-diazooxonaphthalene-4-sulfonic acid Synonym
- 1-Diazo-2-hydroxy-6-nitro-4-naphthalenesulfonic acid Synonym
- 6-Nitro-4-sulfo-2,1-naphthoquinone diazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.23 g/mol | CAS Common Chemistry |
| 295.232 g/mol | RDKit | |
| 295.225 g/mol | chempirical lib | |
| Canonical SMILES | [N-]=[N+]=C1C(=O)C=C(C=2C=C(C=CC12)N(=O)=O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H5N3O6S/c11-12-10-6-2-1-5(13(15)16)3-7(6)9(4-8(10)14)20(17,18)19/h1-4H,(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ARWGNJSGPHDIKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Diazo-3,4-dihydro-7-nitro-3-oxo-1-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 150.98000000000002 Ų | RDKit |
| 150.98 Ų | RDKit | |
| LogP | 0.4251 | RDKit |
| Molar Refractivity | 65.3574 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 294.98990588000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 295.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H5N3O6S.
