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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
Names and Synonyms:
4-Diazo-3,4-Dihydro-7-Nitro-3-Oxo-1-Naphthalenesulfonic Acid
1-Naphthalenesulfonic acid, 4-diazo-3,4-dihydro-7-nitro-3-oxo-
1-Naphthalenediazonium, 2-hydroxy-6-nitro-4-sulfo-, hydroxide, inner salt
4-Diazo-3,4-dihydro-7-nitro-3-oxo-1-naphthalenesulfonic acid
1-Diazo-2-oxo-6-nitronaphthalene-4-sulfonic acid
6-Nitro-1,2-diazooxonaphthalene-4-sulfonic acid
1-Diazo-2-hydroxy-6-nitro-4-naphthalenesulfonic acid
6-Nitro-4-sulfo-2,1-naphthoquinone diazide
Identifiers:
SMILES:
[N-]=[N+]=C1C(=O)C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc21
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.23 g/mol | CAS Common Chemistry |
| 295.232 g/mol | RDKit | |
| 294.98990588000004 g/mol | RDKit | |
| 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 |
| LogP | 0.4251 | RDKit |
| Molar Refractivity | 65.3574 | RDKit |
