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Molecule
N-Ethoxycarbonyl-2-Ethoxy-1,2-Dihydroquinoline
CAS: 16357-59-8 · C14H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16357-59-8
- Molecular Formula
- C14H17NO3
- Molecular Mass
- 247.29 g/mol
Identifiers
CAS Registry Number
16357-59-8
SMILES
CCOC(=O)N1c2ccccc2C=CC1OCC
InChI Key
GKQLYSROISKDLL-UHFFFAOYSA-N
InChI
InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3
Names and Synonyms
- N-Ethoxycarbonyl-2-Ethoxy-1,2-Dihydroquinoline Synonym
- 1(2H)-Quinolinecarboxylic acid, 2-ethoxy-, ethyl ester Synonym
- N-(Ethoxycarbonyl)-2-ethoxy-1,2-dihydroquinoline Synonym
- EEDQ Synonym
- 1-(Ethoxycarbonyl)-2-ethoxy-1,2-dihydroquinoline Synonym
- 2-Ethoxy-N-(ethoxycarbonyl)-1,2-dihydroquinoline Synonym
- 2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline Synonym
- N-Carbethoxy-2-ethoxy-1,2-dihydroquinoline Synonym
- 2-Ethoxy-1(2H)-quinolinecarboxylic acid ethyl ester Synonym
- Ethyl 2-ethoxy-1(2H)-quinolinecarboxylate Synonym
- NSC 147831 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.29 g/mol | CAS Common Chemistry |
| 247.29399999999998 g/mol | RDKit | |
| 247.294 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N1C=2C=CC=CC2C=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKQLYSROISKDLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| 38.77 Ų | RDKit | |
| 38.54 Ų | chempirical lib | |
| LogP | 3.0389000000000017 | RDKit |
| 3.0389 | RDKit | |
| Molar Refractivity | 70.39100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 247.120843404 g/mol | RDKit |
| Boiling Point | 125-128 °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 |
|---|
200 ppm
180
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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.
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MW = 247.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H17NO3.
