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Molecule
N-(4-Chloro-3-Cyano-7-Ethoxy-6-Quinolinyl)Acetamide
CAS: 848133-76-6 · C14H12ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 848133-76-6
- Molecular Formula
- C14H12ClN3O2
- Molecular Mass
- 289.72 g/mol
Identifiers
CAS Registry Number
848133-76-6
SMILES
CCOc1cc2ncc(C#N)c(Cl)c2cc1N=C(C)O
InChI Key
XDXGFTCQRAQEEG-UHFFFAOYSA-N
InChI
InChI=1S/C14H12ClN3O2/c1-3-20-13-5-11-10(4-12(13)18-8(2)19)14(15)9(6-16)7-17-11/h4-5,7H,3H2,1-2H3,(H,18,19)
Names and Synonyms
- N-(4-Chloro-3-Cyano-7-Ethoxy-6-Quinolinyl)Acetamide Common Name
- Acetamide, N-(4-chloro-3-cyano-7-ethoxy-6-quinolinyl)- Synonym
- N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide Synonym
- 4-Chloro-3-cyano-7-ethoxy-6-(N-acetylamino)quinoline Synonym
- 4-Chloro-3-cyano-7-ethoxy-6-(acetylamino)quinoline Synonym
- N-(4-Chloro-3-cyano-7-ethoxyquinolin-6-yl)acetamide Synonym
- N-(4-Chloro-3-cyano-7-ethoxyquinoline-6-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.72 g/mol | CAS Common Chemistry |
| 289.72200000000004 g/mol | RDKit | |
| 289.722 g/mol | RDKit | |
| 289.719 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CN=C2C=C(OCC)C(=CC2=C1Cl)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12ClN3O2/c1-3-20-13-5-11-10(4-12(13)18-8(2)19)14(15)9(6-16)7-17-11/h4-5,7H,3H2,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=XDXGFTCQRAQEEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.5 Ų | RDKit |
| LogP | 3.766480000000003 | RDKit |
| 3.7665 | RDKit | |
| Molar Refractivity | 78.03480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 289.06180430399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 289.72 g/mol. Edit any field — others recompute live.
