Back to Search
3-Cyano-2-Pyridone
CAS: 20577-27-9 | C6H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20577-27-9
Molecular Formula:
C6H4N2O
Molecular Mass:
120.11 g/mol
Names and Synonyms:
3-Cyano-2-Pyridone
3-Pyridinecarbonitrile, 1,2-dihydro-2-oxo-
Nicotinonitrile, 1,2-dihydro-2-oxo-
1,2-Dihydro-2-oxo-3-pyridinecarbonitrile
2-Hydroxy-3-cyanopyridine
3-Cyano-2-pyridone
3-Cyano-2-pyridinol
2-Hydroxynicotinonitrile
3-Cyano-2-hydroxypyridine
2-Oxo-1,2-dihydro-3-pyridinecarbonitrile
2-Hydroxypyridine-3-carbonitrile
3-Cyano-2(1H)-pyridinone
2-Oxo-1H-pyridine-3-carbonitrile
Identifiers:
SMILES:
N#Cc1cccnc1O
InChI:
InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
Key Properties
Melting Point
225-226 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.11 g/mol | CAS Common Chemistry |
| 120.11099999999998 g/mol | RDKit | |
| 120.032362748 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CNC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DYUMBFTYRJMAFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-226 °C | CAS Common Chemistry |
| Name | 3-Cyano-2-pyridone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.91 Ų | RDKit |
| LogP | 0.6588799999999999 | RDKit |
| Molar Refractivity | 30.616799999999998 | RDKit |
