Back to Search
1,6-Dihydro-6-Oxo-3-Pyridinecarbonitrile
CAS: 94805-52-4 | C6H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94805-52-4
Molecular Formula:
C6H4N2O
Molecular Mass:
120.11 g/mol
Names and Synonyms:
1,6-Dihydro-6-Oxo-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 1,6-dihydro-6-oxo-
1,6-Dihydro-6-oxo-3-pyridinecarbonitrile
5-Cyano-2-pyridone
5-Cyano-2-pyridinol
3-Cyano-6-hydroxypyridine
6-Oxo-1,6-dihydro-3-pyridinecarbonitrile
6-Hydroxypyridine-3-carbonitrile
6-Hydroxynicotinonitrile
2-Hydroxy-5-cyanopyridine
Identifiers:
SMILES:
N#Cc1ccc(=O)[nH]c1
InChI:
InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
Key Properties
Melting Point
252-253 °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#CC=1C=CC(=O)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CCQUUHVUQQFTGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252-253 °C | CAS Common Chemistry |
| Name | 1,6-Dihydro-6-oxo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.65 Ų | RDKit |
| LogP | 0.24657999999999997 | RDKit |
| Molar Refractivity | 31.777699999999996 | RDKit |
