Back to Search
Molecule
3-Methyl-5-Nitro-2(1H)-Pyridinone
CAS: 21901-34-8 · C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21901-34-8
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
21901-34-8
SMILES
Cc1cc([N+](=O)[O-])cnc1O
InChI Key
FPTYZBDNBMVYCL-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)
Names and Synonyms
- 3-Methyl-5-Nitro-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 3-methyl-5-nitro- Synonym
- 2-Pyridinol, 3-methyl-5-nitro- Synonym
- 3-Methyl-5-nitro-2(1H)-pyridinone Synonym
- 2-Hydroxy-3-methyl-5-nitropyridine Synonym
- 6-Hydroxy-5-methyl-3-nitropyridine Synonym
- 3-Methyl-5-nitro-2-pyridinol Synonym
- NSC 63888 Synonym
- 3-Methyl-5-nitropyridin-2(1H)-one Synonym
- 2-Hydroxy-5-nitro-3-picoline Synonym
- 3-Methyl-5-nitro-1H-pyridin-2-one Synonym
- 3-Methyl-5-nitro-1,2-dihydropyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C=C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FPTYZBDNBMVYCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228.5-229.5 °C | CAS Common Chemistry |
| Name | 3-Methyl-5-nitro-2(1H)-pyridinone | 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 | 76.26 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 1.0038199999999997 | RDKit |
| 1.0038 | RDKit | |
| Molar Refractivity | 37.29320000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
