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Molecule
6-Isoquinolinecarboxylic Acid
CAS: 106778-43-2 · C10H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106778-43-2
- Molecular Formula
- C10H7NO2
- Molecular Mass
- 173.17 g/mol
Identifiers
CAS Registry Number
106778-43-2
SMILES
O=C(O)c1ccc2cnccc2c1
InChI Key
ADAHADRJWVCICR-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-6H,(H,12,13)
Names and Synonyms
- 6-Isoquinolinecarboxylic Acid Systematic Name
- 6-Isoquinolinecarboxylic acid 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)C=1C=CC=2C=NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-6H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ADAHADRJWVCICR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 355-360 °C | CAS Common Chemistry |
| Name | 6-Isoquinolinecarboxylic 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
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
