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Molecule
Quinocetone
CAS: 81810-66-4 · C18H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81810-66-4
- Molecular Formula
- C18H14N2O3
- Molecular Mass
- 306.32 g/mol
Identifiers
CAS Registry Number
81810-66-4
SMILES
Cc1c(C(=O)C=Cc2ccccc2)[n+](=O)c2ccccc2n1[O-]
InChI Key
IOKWXGMNRWVQHX-UHFFFAOYSA-N
InChI
InChI=1S/C18H14N2O3/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)20(23)16-10-6-5-9-15(16)19(13)22/h2-12H,1H3
Names and Synonyms
- Quinocetone Synonym
- 2-Propen-1-one, 1-(3-methyl-1,4-dioxido-2-quinoxalinyl)-3-phenyl- Synonym
- 2-Propen-1-one, 1-(3-methyl-2-quinoxalinyl)-3-phenyl-, N,N′-dioxide Synonym
- 1-(3-Methyl-1,4-dioxido-2-quinoxalinyl)-3-phenyl-2-propen-1-one Synonym
- NSC 621477 Synonym
- Quinocetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.32 g/mol | CAS Common Chemistry |
| 306.321 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C2=C(N(=O)=C3C=CC=CC3=N2=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H14N2O3/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)20(23)16-10-6-5-9-15(16)19(13)22/h2-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOKWXGMNRWVQHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | Quinocetone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.03 Ų | RDKit |
| 67.37 Ų | chempirical lib | |
| LogP | 3.1062200000000013 | RDKit |
| 3.1062 | RDKit | |
| Molar Refractivity | 88.61350000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 306.10044230799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 306.32 g/mol. Edit any field — others recompute live.
