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Molecule
5-Cyanopicolinic Acid
CAS: 53234-55-2 · C7H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53234-55-2
- Molecular Formula
- C7H4N2O2
- Molecular Mass
- 148.12 g/mol
Identifiers
CAS Registry Number
53234-55-2
SMILES
N#Cc1ccc(C(=O)O)nc1
InChI Key
HRLVPHGCEGTVLK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11)
Names and Synonyms
- 5-Cyanopicolinic Acid Synonym
- 2-Pyridinecarboxylic acid, 5-cyano- Synonym
- 5-Cyano-2-pyridinecarboxylic acid Synonym
- 5-Cyanopicolinic acid Synonym
- 5-Cyanopicoliniic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.12 g/mol | CAS Common Chemistry |
| 148.12099999999998 g/mol | RDKit | |
| 148.121 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HRLVPHGCEGTVLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 5-Cyanopicolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.98 Ų | RDKit |
| LogP | 0.65148 | RDKit |
| 0.6515 | RDKit | |
| Molar Refractivity | 35.9113 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.027277368 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
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MW = 148.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O2.
