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Molecule
Methyl 6-Chloro-5-Nitro-3-Pyridinecarboxylate
CAS: 59237-53-5 · C7H5ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59237-53-5
- Molecular Formula
- C7H5ClN2O4
- Molecular Mass
- 216.58 g/mol
Identifiers
CAS Registry Number
59237-53-5
SMILES
COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1
InChI Key
BRPREIDVQXJOJH-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
Names and Synonyms
- Methyl 6-Chloro-5-Nitro-3-Pyridinecarboxylate Synonym
- 3-Pyridinecarboxylic acid, 6-chloro-5-nitro-, methyl ester Synonym
- Methyl 6-chloro-5-nitro-3-pyridinecarboxylate Synonym
- Methyl 6-chloro-5-nitronicotinate Synonym
- Methyl 2-chloro-3-nitropyridine-5-carboxylate Synonym
- Methyl 6-chloro-5-nitropyridine-3-carboxylate Synonym
- 6-Chloro-5-nitronicotinic acid methyl ester Synonym
- NSC 405361 Synonym
- 6-Chloro-5-nitropyridine-3-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.58 g/mol | CAS Common Chemistry |
| 216.577 g/mol | chempirical lib | |
| 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 |
| 76.96 Ų | chempirical lib | |
| LogP | 1.4298 | RDKit |
| Molar Refractivity | 47.24090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 215.99378432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 216.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2O4.
