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1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid
CAS: 13721-01-2 | C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13721-01-2
Molecular Formula:
C10H7NO3
Molecular Mass:
189.17 g/mol
Names and Synonyms:
1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid
3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-
1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid
4-Quinolone-3-carboxylic acid
4-Oxo-1,4-dihydroquinoline-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1c[nH]c2ccccc2c1=O
InChI:
InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)
Key Properties
Melting Point
269-270 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CNC=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ILNJBIQQAIIMEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 269-270 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| LogP | 1.2263 | RDKit |
| Molar Refractivity | 51.52800000000001 | RDKit |
