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Molecule
1-Isoquinolinecarboxylic Acid
CAS: 486-73-7 · C10H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 486-73-7
- Molecular Formula
- C10H7NO2
- Molecular Mass
- 173.17 g/mol
Identifiers
CAS Registry Number
486-73-7
SMILES
O=C(O)c1nccc2ccccc12
InChI Key
XAAKCCMYRKZRAK-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
Names and Synonyms
- 1-Isoquinolinecarboxylic Acid Synonym
- 1-Isoquinolinecarboxylic acid Synonym
- Isoquinaldic acid Synonym
- 1-Carboxyisoquinoline Synonym
- NSC 218351 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=NC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XAAKCCMYRKZRAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-248 °C | CAS Common Chemistry |
| Name | 1-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 | 48.702300000000015 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
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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.
