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Β-Oxo-2-Pyridinepropanenitrile
CAS: 54123-21-6 | C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54123-21-6
Molecular Formula:
C8H6N2O
Molecular Weight:
146.14899999999997 g/mol
Names and Synonyms:
Β-Oxo-2-Pyridinepropanenitrile
2-(Pyridin-2-carbonyl)acetonitrile
3-Oxo-3-(2-pyridyl)propanenitrile
3-Oxo-3-(pyridin-2-yl)propionitrile
3-Oxo-3-(2-pyridinyl)propanenitrile
β-Oxo-2-pyridinepropanenitrile
2-Pyridinepropionitrile, β-oxo-
2-Pyridinepropanenitrile, β-oxo-
Identifiers:
SMILES:
N#CCC(=O)c1ccccn1
InChI:
InChI=1S/C8H6N2O/c9-5-4-8(11)7-3-1-2-6-10-7/h1-3,6H,4H2
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 | 146.15 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC(=O)C1=NC=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6N2O/c9-5-4-8(11)7-3-1-2-6-10-7/h1-3,6H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=POACVIKYJGGGPA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 93-94 °C None | Legacy Database |
| cas-name | β-Oxo-2-pyridinepropanenitrile None | Legacy Database |
| LogP | 1.17798 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.048012812 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 | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.75 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.79750000000002 | RDKit |
