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Molecule
2-Pyridyl Ketone
CAS: 19437-26-4 · C11H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19437-26-4
- Molecular Formula
- C11H8N2O
- Molecular Mass
- 184.20 g/mol
Identifiers
CAS Registry Number
19437-26-4
SMILES
O=C(c1ccccn1)c1ccccn1
InChI Key
QPOWUYJWCJRLEE-UHFFFAOYSA-N
InChI
InChI=1S/C11H8N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8H
Names and Synonyms
- 2-Pyridyl Ketone Systematic Name
- Methanone, di-2-pyridinyl- Synonym
- 2-Pyridyl ketone Synonym
- Di-2-pyridinylmethanone Synonym
- Di-2-pyridyl ketone Synonym
- 2,2′-Dipyridyl ketone Synonym
- Bis(2-pyridyl) ketone Synonym
- Di(pyridin-2-yl) ketone Synonym
- Bis(pyridin-2-yl) ketone Synonym
- 2,2′-Bis(pyridyl)ketone Synonym
- NSC 174057 Synonym
- Bis(pyridin-2-yl)methanone Synonym
- 2,2′-Bipyridyl ketone Synonym
- Di(pyridine-2-yl)methanone Synonym
- 2-(Pyridine-2-carbonyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.20 g/mol | CAS Common Chemistry |
| 184.198 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=NC=CC=C1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=QPOWUYJWCJRLEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | 2-Pyridyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| 41.79 Ų | chempirical lib | |
| LogP | 1.7075999999999998 | RDKit |
| 1.7076 | RDKit | |
| Molar Refractivity | 51.90650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.063662876 g/mol | RDKit |
| Boiling Point | 115-125 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 184.20 g/mol. Edit any field — others recompute live.
