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Methyl 6-Chloro-5-Nitro-3-Pyridinecarboxylate
CAS: 59237-53-5 | C7H5ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59237-53-5
Molecular Formula:
C7H5ClN2O4
Molecular Mass:
216.58 g/mol
Names and Synonyms:
Methyl 6-Chloro-5-Nitro-3-Pyridinecarboxylate
3-Pyridinecarboxylic acid, 6-chloro-5-nitro-, methyl ester
Methyl 6-chloro-5-nitro-3-pyridinecarboxylate
Methyl 6-chloro-5-nitronicotinate
Methyl 2-chloro-3-nitropyridine-5-carboxylate
Methyl 6-chloro-5-nitropyridine-3-carboxylate
6-Chloro-5-nitronicotinic acid methyl ester
NSC 405361
6-Chloro-5-nitropyridine-3-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5ClN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
Key Properties
Melting Point
76 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 216.58 g/mol | CAS Common Chemistry |
| 215.99378432 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CN=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRPREIDVQXJOJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | Methyl 6-chloro-5-nitro-3-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.33 Ų | RDKit |
| LogP | 1.4298 | RDKit |
| Molar Refractivity | 47.24090000000001 | RDKit |
