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Molecule
Oxolinic Acid
CAS: 14698-29-4 · C13H11NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14698-29-4
- Molecular Formula
- C13H11NO5
- Molecular Mass
- 261.23 g/mol
Identifiers
CAS Registry Number
14698-29-4
SMILES
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChI Key
KYGZCKSPAKDVKC-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
Names and Synonyms
- Oxolinic Acid Common Name
- S 0208 Synonym
- Oxoboi Synonym
- Urinox Synonym
- Ossian Synonym
- Nidantin Synonym
- Prodoxol Synonym
- 1,3-Dioxolo[4,5-g]quinoline-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo- Synonym
- 5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid Synonym
- W 4565 Synonym
- 1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid Synonym
- Oxolinic acid Synonym
- 1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid Synonym
- Prodoxal Synonym
- Ultibid Synonym
- Gramurin Synonym
- Dioxacin Synonym
- Starner Synonym
- Starner 20WP Synonym
- Inoxyl Synonym
- Uroxin Synonym
- Utibid Synonym
- Uroxol Synonym
- NSC 110364 Synonym
- Pietil Synonym
- Uro-Alvar Synonym
- Emyrenil Synonym
- Urotrate Synonym
- Uritrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.23 g/mol | CAS Common Chemistry |
| 261.23299999999995 g/mol | RDKit | |
| 261.233 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC=3OCOC3C=C2C1=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=KYGZCKSPAKDVKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 314-316 °C | CAS Common Chemistry |
| Name | Oxolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| 84.83 Ų | chempirical lib | |
| LogP | 1.4483000000000001 | RDKit |
| 1.4483 | RDKit | |
| Molar Refractivity | 66.96430000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 261.06372245200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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 = 261.23 g/mol. Edit any field — others recompute live.
