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3-Nitro-2(1H)-Pyridinone
CAS: 6332-56-5 | C5H4N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6332-56-5
Molecular Formula:
C5H4N2O3
Molecular Mass:
140.10 g/mol
Names and Synonyms:
3-Nitro-2(1H)-Pyridinone
2(1H)-Pyridinone, 3-nitro-
2-Pyridinol, 3-nitro-
2(1H)-Pyridone, 3-nitro-
3-Nitro-2(1H)-pyridinone
3-Nitro-2-pyridinol
3-Nitro-2-hydroxypyridine
2-Hydroxy-3-nitropyridine
3-Nitro-2-pyridone
3-Nitropyridin-2(1H)-one
3-Nitro-2-pyridinone
NSC 26281
3-Nitro-1,2-dihydropyridin-2-one
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)
Key Properties
Melting Point
224 °C
CAS Common Chemistry
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 | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.022191988 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=BOAFCICMVMFLIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | 3-Nitro-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.26 Ų | RDKit |
| LogP | 0.6954 | RDKit |
| Molar Refractivity | 32.5562 | RDKit |
