Back to Search
Molecule
3-Chloro-5-Nitro-2(1H)-Pyridinone
CAS: 22353-38-4 · C5H3ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22353-38-4
- Molecular Formula
- C5H3ClN2O3
- Molecular Mass
- 174.54 g/mol
Identifiers
CAS Registry Number
22353-38-4
SMILES
O=[N+]([O-])c1cnc(O)c(Cl)c1
InChI Key
GTOXJMNILNYXLE-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
Names and Synonyms
- 3-Chloro-5-Nitro-2(1H)-Pyridinone Systematic Name
- 2(1H)-Pyridinone, 3-chloro-5-nitro- Synonym
- 2-Pyridinol, 3-chloro-5-nitro- Synonym
- 3-Chloro-5-nitro-2(1H)-pyridinone Synonym
- 3-Chloro-2-hydroxy-5-nitropyridine Synonym
- 3-Chloro-5-nitro-2-hydroxypyridine Synonym
- NSC 349953 Synonym
- 3-Chloro-5-nitro-2-pyridinol Synonym
- 3-Chloro-5-nitropyridin-2-ol Synonym
- 2-Hydroxy-3-chloro-5-nitropyridine Synonym
- 3-Chloro-5-nitro-1H-pyridin-2-one Synonym
- 3-Chloro-5-nitro-1,2-dihydropyridin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.54 g/mol | CAS Common Chemistry |
| 174.543 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GTOXJMNILNYXLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | 3-Chloro-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 | 1.3487999999999998 | RDKit |
| 1.3488 | RDKit | |
| Molar Refractivity | 37.56620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.983219636 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 = 174.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3ClN2O3.
