Back to Search
Molecule
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
Identifiers
CAS Registry Number
850544-21-7
SMILES
COC(=O)c1cc(N)c([N+](=O)[O-])cn1
InChI Key
UNPOGSAFUSHRDJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Methyl 4-Amino-5-Nitro-2-Pyridinecarboxylate Common Name
- 2-Pyridinecarboxylic acid, 4-amino-5-nitro-, methyl ester Synonym
- Methyl 4-amino-5-nitro-2-pyridinecarboxylate Synonym
- 4-Amino-5-nitropyridine-2-carboxylic acid methyl ester Synonym
- 4-Amino-5-nitropicolinic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 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 |
| 108.35 Ų | RDKit | |
| 102.98 Ų | chempirical lib | |
| LogP | 0.3585999999999999 | RDKit |
| 0.3586 | RDKit | |
| Molar Refractivity | 46.6433 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 197.043655704 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 = 197.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3O4.
