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Molecule
3-Nitroisonicotinic Acid
CAS: 59290-82-3 · C6H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59290-82-3
- Molecular Formula
- C6H4N2O4
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
59290-82-3
SMILES
O=C(O)c1ccncc1[N+](=O)[O-]
InChI Key
YKPIUHZVTZWEEW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O4/c9-6(10)4-1-2-7-3-5(4)8(11)12/h1-3H,(H,9,10)
Names and Synonyms
- 3-Nitroisonicotinic Acid Synonym
- 4-Pyridinecarboxylic acid, 3-nitro- Synonym
- Isonicotinic acid, 3-nitro- Synonym
- 3-Nitro-4-pyridinecarboxylic acid Synonym
- 3-Nitroisonicotinic acid Synonym
- 4-Carboxy-3-nitropyridine Synonym
- 3-Nitropyridine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.10799999999998 g/mol | RDKit | |
| 168.108 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CN=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O4/c9-6(10)4-1-2-7-3-5(4)8(11)12/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YKPIUHZVTZWEEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | 3-Nitroisonicotinic 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
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 |
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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.
