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Molecule
3-Quinolinecarboxylic Acid
CAS: 6480-68-8 · C10H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6480-68-8
- Molecular Formula
- C10H7NO2
- Molecular Mass
- 173.17 g/mol
Identifiers
CAS Registry Number
6480-68-8
SMILES
O=C(O)c1cnc2ccccc2c1
InChI Key
DJXNJVFEFSWHLY-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
Names and Synonyms
- 3-Quinolinecarboxylic Acid Synonym
- 3-Quinolinecarboxylic acid Synonym
- 3-Carboxyquinoline Synonym
- NSC 403263 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.17 g/mol | CAS Common Chemistry |
| 173.171 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C2C=CC=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DJXNJVFEFSWHLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C | CAS Common Chemistry |
| Name | 3-Quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 1.9329999999999998 | RDKit |
| 1.933 | RDKit | |
| Molar Refractivity | 48.70230000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.047678464 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 = 173.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO2.
