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N-Methylnicotinate
CAS: 535-83-1 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
535-83-1
Molecular Formula:
C7H7NO2
Molecular Weight:
137.138 g/mol
Names and Synonyms:
N-Methylnicotinate
Trigonelline
Pyridinium, 3-carboxy-1-methyl-, inner salt
Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt
Betaine nicotinate
Caffearine
Coffearine
Gynesine
Trigenolline
Trigonelline
Coffearin
N-Methylnicotinic acid
1-Methylpyridin-1-ium-3-carboxylate
Identifiers:
SMILES:
C[n+]1cccc(C(=O)[O-])c1
InChI:
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.138 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.01 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.1254000000000004 | RDKit |
| molecular_mass | 137.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trigonelline None | Legacy Database |
| cas-canonical-smile | O=C([O-])C1=CC=C[N+](=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 234-236 °C None | Legacy Database |
| cas-name | Trigonelline None | Legacy Database |
| wikipedia-name | Trigonelline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.948499999999992 | RDKit |
