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Isonicotinamide
CAS: 1453-82-3 | C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1453-82-3
Molecular Formula:
C6H6N2O
Molecular Weight:
122.12699999999997 g/mol
Names and Synonyms:
Isonicotinamide
4-Pyridinecarboxamide
Isonicotinamide
Isonicotinic acid amide
γ-Pyridinecarboxamide
4-Carbamoylpyridine
4-(Aminocarbonyl)pyridine
Isoniacinamide
4-Amidopyridine
NSC 82353
Pyridine-4-carbamide
4-Pyridinecarboxylic acid amide
Identifiers:
SMILES:
NC(=O)c1ccncc1
InChI:
InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isonicotinamide None | Legacy Database |
| cas-canonical-smile | O=C(N)C=1C=CN=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=VFQXVTODMYMSMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 155-157 °C None | Legacy Database |
| cas-name | Isonicotinamide None | Legacy Database |
| wikipedia-name | Isonicotinamide None | Legacy Database |
| LogP | 0.18049999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 55.980000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.7549 | RDKit |
