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4-Methyl-5-Nitro-2(1H)-Pyridinone
CAS: 21901-41-7 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21901-41-7
Molecular Formula:
C6H6N2O3
Molecular Weight:
154.125 g/mol
Names and Synonyms:
4-Methyl-5-Nitro-2(1H)-Pyridinone
4-Methyl-5-nitropyridin-2(1H)-one
4-Methyl-5-nitropyridin-2-ol
NSC 402987
2-Hydroxy-4-methyl-5-nitropyridine
4-Methyl-5-nitro-2(1H)-pyridinone
2-Pyridinol, 4-methyl-5-nitro-
2(1H)-Pyridinone, 4-methyl-5-nitro-
Identifiers:
SMILES:
Cc1cc(O)ncc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O3/c1-4-2-6(9)7-3-5(4)8(10)11/h2-3H,1H3,(H,7,9)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.125 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.037842052 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 76.26 Ų | RDKit |
| Physical Properties | LogP | 1.0038199999999997 | RDKit |
| molecular_mass | 154.13 g/mol | Legacy Database | |
| cas-canonical-smile | O=C1C=C(C(=CN1)N(=O)=O)C | Legacy Database | |
| cas-inchi | InChI=1S/C6H6N2O3/c1-4-2-6(9)7-3-5(4)8(10)11/h2-3H,1H3,(H,7,9) | Legacy Database | |
| cas-inchi-key | InChIKey=AIEHUZHKFUNHCJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 189-190 °C @ Solvent: Water | Legacy Database | |
| cas-name | 4-Methyl-5-nitro-2(1H)-pyridinone | Legacy Database | |
| Molar | Molar Refractivity | 37.29320000000001 | RDKit |
