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Molecule
3-Hydroxy-2-Methyl-4-Quinolinecarboxylic Acid
CAS: 117-57-7 · C11H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117-57-7
- Molecular Formula
- C11H9NO3
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
117-57-7
SMILES
Cc1nc2ccccc2c(C(=O)O)c1O
InChI Key
RVGATDHHYVSTQG-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)
Names and Synonyms
- 3-Hydroxy-2-Methyl-4-Quinolinecarboxylic Acid Systematic Name
- 4-Quinolinecarboxylic acid, 3-hydroxy-2-methyl- Synonym
- Cinchoninic acid, 3-hydroxy-2-methyl- Synonym
- 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid Synonym
- 2-Methyl-3-hydroxyquinoline-4-carboxylic acid Synonym
- 3-Hydroxy-2-methylcinchoninic acid Synonym
- 3-Hydroxy-4-quinaldinecarboxylic acid Synonym
- 3-Hydroxy-4-carboxyquinaldine Synonym
- 2-Methyl-3-hydroxy-4-carboxyquinoline Synonym
- 4-Carboxy-3-hydroxy-2-methylquinoline Synonym
- 2-Methyl-3-hydroxyquinoline-4-formic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.19699999999995 g/mol | RDKit | |
| 203.197 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(O)C(=NC=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RVGATDHHYVSTQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C (decomp) | CAS Common Chemistry |
| Name | 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.42 Ų | RDKit |
| 69.89 Ų | chempirical lib | |
| LogP | 1.9470199999999998 | RDKit |
| 1.947 | RDKit | |
| Molar Refractivity | 55.10410000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 203.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
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MW = 203.20 g/mol. Edit any field — others recompute live.
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