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Molecule
4-Methoxy-2-Quinolinecarboxylic Acid
CAS: 15733-83-2 · C11H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15733-83-2
- Molecular Formula
- C11H9NO3
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
15733-83-2
SMILES
COc1cc(C(=O)O)nc2ccccc12
InChI Key
AVBKMSSLAIKOGM-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14)
Names and Synonyms
- 4-Methoxy-2-Quinolinecarboxylic Acid Synonym
- 2-Quinolinecarboxylic acid, 4-methoxy- Synonym
- Quinaldic acid, 4-methoxy- Synonym
- 4-Methoxy-2-quinolinecarboxylic acid Synonym
- 2-Carboxy-4-methoxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.197 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=2C=CC=CC2C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=AVBKMSSLAIKOGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Methoxy-2-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 1.9416 | RDKit |
| Molar Refractivity | 55.25430000000002 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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