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Molecule
Methyl 3-Isoquinolinecarboxylate
CAS: 27104-73-0 · C11H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27104-73-0
- Molecular Formula
- C11H9NO2
- Molecular Mass
- 187.20 g/mol
Identifiers
CAS Registry Number
27104-73-0
SMILES
COC(=O)c1cc2ccccc2cn1
InChI Key
ZBCGBIZQNMVMPC-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
Names and Synonyms
- Methyl 3-Isoquinolinecarboxylate Common Name
- 3-Isoquinolinecarboxylic acid, methyl ester Synonym
- Methyl 3-isoquinolinecarboxylate Synonym
- 3-(Methoxycarbonyl)isoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.20 g/mol | CAS Common Chemistry |
| 187.198 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=CC2=CC=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBCGBIZQNMVMPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | Methyl 3-isoquinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 2.0214 | RDKit |
| Molar Refractivity | 53.08250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 187.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 187.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO2.
