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Molecule
2-Hydroxycinchoninic Acid
CAS: 15733-89-8 · C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15733-89-8
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
15733-89-8
SMILES
O=C(O)c1cc(O)nc2ccccc12
InChI Key
MFSHNFBQNVGXJX-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
Names and Synonyms
- 2-Hydroxycinchoninic Acid Synonym
- 4-Quinolinecarboxylic acid, 1,2-dihydro-2-oxo- Synonym
- Cinchoninic acid, 2-hydroxy- Synonym
- 1,2-Dihydro-2-oxo-4-quinolinecarboxylic acid Synonym
- 2-Hydroxy-4-quinolinecarboxylic acid Synonym
- 2-Hydroxycinchoninic acid Synonym
- 4-Carboxycarbostyril Synonym
- NSC 3564 Synonym
- 2-Hydroxyquinoline-4-carboxylic acid Synonym
- 2-Oxo-1,2-dihydroquinoline-4-carboxylic acid Synonym
- 2-Hydroxy-4-carboxyquinoline Synonym
- 2-Oxo-1H-quinoline-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.17000000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=O)NC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MFSHNFBQNVGXJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 343 °C | CAS Common Chemistry |
| Name | 2-Hydroxycinchoninic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.6385999999999998 | RDKit |
| 1.6386 | RDKit | |
| Molar Refractivity | 50.36710000000001 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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
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3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-
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2-Propenoic acid, 2-cyano-3-(3-hydroxyphenyl)-
CAS 54673-07-3
