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Methyl 4-Amino-5-Nitro-2-Pyridinecarboxylate
CAS: 850544-21-7 | C7H7N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
850544-21-7
Molecular Formula:
C7H7N3O4
Molecular Mass:
197.15 g/mol
Names and Synonyms:
Methyl 4-Amino-5-Nitro-2-Pyridinecarboxylate
2-Pyridinecarboxylic acid, 4-amino-5-nitro-, methyl ester
Methyl 4-amino-5-nitro-2-pyridinecarboxylate
4-Amino-5-nitropyridine-2-carboxylic acid methyl ester
4-Amino-5-nitropicolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(N)c([N+](=O)[O-])cn1
InChI:
InChI=1S/C7H7N3O4/c1-14-7(11)5-2-4(8)6(3-9-5)10(12)13/h2-3H,1H3,(H2,8,9)
Key Properties
Melting Point
223-225 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 197.15 g/mol | CAS Common Chemistry |
| 197.043655704 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=C(C(N)=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O4/c1-14-7(11)5-2-4(8)6(3-9-5)10(12)13/h2-3H,1H3,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UNPOGSAFUSHRDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-225 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Methyl 4-amino-5-nitro-2-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.35000000000001 Ų | RDKit |
| LogP | 0.3585999999999999 | RDKit |
| Molar Refractivity | 46.6433 | RDKit |
