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4-Pyridinol, 3-Nitro-, 1-Oxide
CAS: 31872-57-8 | C5H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31872-57-8
Molecular Formula:
C5H4N2O4
Molecular Mass:
156.10 g/mol
Names and Synonyms:
4-Pyridinol, 3-Nitro-, 1-Oxide
4-Pyridinol, 3-nitro-, 1-oxide
4-Hydroxy-3-nitropyridine N-oxide
NSC 41627
Identifiers:
SMILES:
O=[N+]([O-])c1c[n+]([O-])ccc1O
InChI:
InChI=1S/C5H4N2O4/c8-5-1-2-6(9)3-4(5)7(10)11/h1-3,8H
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 |
|---|
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 | 156.10 g/mol | CAS Common Chemistry |
| 156.09699999999998 g/mol | RDKit | |
| 156.017106608 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN(=O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4/c8-5-1-2-6(9)3-4(5)7(10)11/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=GFWANJBZRUUAPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyridinol, 3-nitro-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.31 Ų | RDKit |
| LogP | -0.06620000000000009 | RDKit |
| Molar Refractivity | 33.7212 | RDKit |
