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Molecule
1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid
CAS: 13721-01-2 · C10H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13721-01-2
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
13721-01-2
SMILES
O=C(O)c1c[nH]c2ccccc2c1=O
InChI Key
ILNJBIQQAIIMEY-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid Systematic Name
- 3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo- Synonym
- 1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- 4-Quinolone-3-carboxylic acid Synonym
- 4-Oxo-1,4-dihydroquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 1.2263 | RDKit |
| Molar Refractivity | 51.52800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO3.
