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Molecule
Β-Oxo-2-Pyridinepropanenitrile
CAS: 54123-21-6 · C8H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54123-21-6
- Molecular Formula
- C8H6N2O
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
54123-21-6
SMILES
N#CCC(=O)c1ccccn1
InChI Key
POACVIKYJGGGPA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c9-5-4-8(11)7-3-1-2-6-10-7/h1-3,6H,4H2
Names and Synonyms
- Β-Oxo-2-Pyridinepropanenitrile Common Name
- 2-Pyridinepropanenitrile, β-oxo- Synonym
- 2-Pyridinepropionitrile, β-oxo- Synonym
- β-Oxo-2-pyridinepropanenitrile Synonym
- 3-Oxo-3-(2-pyridinyl)propanenitrile Synonym
- 3-Oxo-3-(pyridin-2-yl)propionitrile Synonym
- 3-Oxo-3-(2-pyridyl)propanenitrile Synonym
- 2-(Pyridin-2-carbonyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.149 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)C1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c9-5-4-8(11)7-3-1-2-6-10-7/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=POACVIKYJGGGPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | β-Oxo-2-pyridinepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.75 Ų | RDKit |
| LogP | 1.17798 | RDKit |
| 1.178 | RDKit | |
| Molar Refractivity | 38.79750000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 146.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O.
