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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 Weight:
120.11099999999998 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)
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 | 120.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.032362748 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 | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.65 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.24657999999999997 | RDKit |
| molecular_mass | 120.11 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC(=O)NC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=CCQUUHVUQQFTGV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 252-253 °C None | Legacy Database |
| cas-name | 1,6-Dihydro-6-oxo-3-pyridinecarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.777699999999996 | RDKit |
