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Molecule
Trigonelline
CAS: 535-83-1 · C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 535-83-1
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
535-83-1
SMILES
C[n+]1cccc(C(=O)[O-])c1
InChI Key
WWNNZCOKKKDOPX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
Names and Synonyms
- Trigonelline Synonym
- Pyridinium, 3-carboxy-1-methyl-, inner salt Synonym
- Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt Synonym
- Betaine nicotinate Synonym
- Caffearine Synonym
- Coffearine Synonym
- Gynesine Synonym
- Trigenolline Synonym
- Trigonelline Synonym
- Coffearin Synonym
- N-Methylnicotinic acid Synonym
- N-Methylnicotinate Synonym
- 1-Methylpyridin-1-ium-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trigonelline | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])C1=CC=C[N+](=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-236 °C | CAS Common Chemistry |
| Name | Trigonelline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.01 Ų | RDKit |
| LogP | -1.1254000000000004 | RDKit |
| -1.1254 | RDKit | |
| Molar Refractivity | 31.948499999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
