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5-Cyanopicolinic Acid
CAS: 53234-55-2 | C7H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53234-55-2
Molecular Formula:
C7H4N2O2
Molecular Weight:
148.12099999999998 g/mol
Names and Synonyms:
5-Cyanopicolinic Acid
2-Pyridinecarboxylic acid, 5-cyano-
5-Cyano-2-pyridinecarboxylic acid
5-Cyanopicolinic acid
5-Cyanopicoliniic acid
Identifiers:
SMILES:
N#Cc1ccc(C(=O)O)nc1
InChI:
InChI=1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.12099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 73.98 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.65148 | RDKit |
| molecular_mass | 148.12 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CN=C(C=C1)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=HRLVPHGCEGTVLK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 220 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 5-Cyanopicolinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.9113 | RDKit |
