Back to Search
3-Nitro-2(1H)-Pyridinone
CAS: 6332-56-5 | C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6332-56-5
Molecular Formula:
C5H4N2O3
Molecular Weight:
140.09799999999998 g/mol
Names and Synonyms:
3-Nitro-2(1H)-Pyridinone
3-Nitro-1,2-dihydropyridin-2-one
NSC 26281
3-Nitro-2-pyridinone
3-Nitropyridin-2(1H)-one
3-Nitro-2-pyridone
2-Hydroxy-3-nitropyridine
3-Nitro-2-hydroxypyridine
3-Nitro-2-pyridinol
3-Nitro-2(1H)-pyridinone
2(1H)-Pyridone, 3-nitro-
2-Pyridinol, 3-nitro-
2(1H)-Pyridinone, 3-nitro-
Identifiers:
SMILES:
O=[N+]([O-])c1cccnc1O
InChI:
InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/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
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 | 4 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 | 76.26 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6954 | RDKit |
| molecular_mass | 140.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=CC=C1N(=O)=O None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=BOAFCICMVMFLIT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 224 °C None | Legacy Database |
| cas-name | 3-Nitro-2(1H)-pyridinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.5562 | RDKit |
