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Molecule
2,6-Diacetylpyridine
CAS: 1129-30-2 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1129-30-2
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
1129-30-2
SMILES
CC(=O)c1cccc(C(C)=O)n1
InChI Key
BEZVGIHGZPLGBL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3
Names and Synonyms
- 2,6-Diacetylpyridine Systematic Name
- Ethanone, 1,1′-(2,6-pyridinediyl)bis- Synonym
- Pyridine, 2,6-diacetyl- Synonym
- 1,1′-(2,6-Pyridinediyl)bis[ethanone] Synonym
- 2,6-Diacetylpyridine Synonym
- NSC 63355 Synonym
- 1-(6-Acetylpyridin-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.17599999999996 g/mol | RDKit | |
| 163.176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Diacetylpyridine | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1N=C(C=CC1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BEZVGIHGZPLGBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C (sublm) | CAS Common Chemistry |
| Name | 2,6-Diacetylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| 46.5 Ų | chempirical lib | |
| LogP | 1.4868000000000001 | RDKit |
| 1.4868 | RDKit | |
| Molar Refractivity | 44.246000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
| Boiling Point | 126 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
