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3-Nitro-4-Pyridinol
CAS: 5435-54-1 | C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5435-54-1
Molecular Formula:
C5H4N2O3
Molecular Weight:
140.09799999999998 g/mol
Names and Synonyms:
3-Nitro-4-Pyridinol
3-Nitro-1H-pyridin-4-one
NSC 21465
3-Nitro-4-hydroxypyridine
4-Hydroxy-3-nitropyridine
3-Nitro-4-pyridinol
4-Pyridinol, 3-nitro-
Identifiers:
SMILES:
O=c1cc[nH]cc1[N+](=O)[O-]
InChI:
InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.10 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=NC=CC1O None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=YUWOLBZMQDGRFV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 284 °C (decomp) None | Legacy Database |
| cas-name | 3-Nitro-4-pyridinol None | Legacy Database |
| LogP | 0.28309999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.09799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.022191988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.7171 | RDKit |
