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Molecule
2-Nitro-4-Pyridinecarboxylic Acid
CAS: 33225-74-0 · C6H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33225-74-0
- Molecular Formula
- C6H4N2O4
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
33225-74-0
SMILES
O=C(O)c1ccnc([N+](=O)[O-])c1
InChI Key
SXERXZLYZFAKBX-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O4/c9-6(10)4-1-2-7-5(3-4)8(11)12/h1-3H,(H,9,10)
Names and Synonyms
- 2-Nitro-4-Pyridinecarboxylic Acid Systematic Name
- 4-Pyridinecarboxylic acid, 2-nitro- Synonym
- Isonicotinic acid, 2-nitro- Synonym
- 2-Nitro-4-pyridinecarboxylic acid Synonym
- 2-Nitroisonicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.108 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CN=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O4/c9-6(10)4-1-2-7-5(3-4)8(11)12/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SXERXZLYZFAKBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Nitro-4-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.33 Ų | RDKit |
| 87.96 Ų | chempirical lib | |
| LogP | 0.688 | RDKit |
| Molar Refractivity | 37.8507 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 168.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O4.
