Back to Search
Molecule
1-Methylnicotinamide Chloride
CAS: 1005-24-9 · C7H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1005-24-9
- Molecular Formula
- C7H9ClN2O
- Molecular Mass
- 172.62 g/mol
Identifiers
CAS Registry Number
1005-24-9
SMILES
C[n+]1cccc(C(=N)[O-])c1.Cl
InChI Key
BWVDQVQUNNBTLK-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
Names and Synonyms
- 1-Methylnicotinamide Chloride Synonym
- Pyridinium, 3-(aminocarbonyl)-1-methyl-, chloride (1:1) Synonym
- 3-Carbamoyl-1-methylpyridinium chloride Synonym
- Pyridinium, 3-carbamoyl-1-methyl-, chloride Synonym
- Pyridinium, 3-(aminocarbonyl)-1-methyl-, chloride Synonym
- 3-Carbamyl-1-methylpyridinium chloride Synonym
- N1-Methylnicotinamide chloride Synonym
- 1-Methylnicotinamide chloride Synonym
- Trigonellamide chloride Synonym
- Nicotinamide methochloride Synonym
- 1-Methyl-3-carbamoylpyridinium chloride Synonym
- 3-(Aminocarbonyl)-1-methylpyridinium chloride Synonym
- N-Methyl-3-carboxamidepyridinium chloride Synonym
- N-Methylnicotinamide chloride Synonym
- 3-Carbamoyl-1-methylpyridin-1-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.62 g/mol | CAS Common Chemistry |
| 172.615 g/mol | RDKit | |
| 172.612 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(N)C1=CC=C[N+](=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=BWVDQVQUNNBTLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | 1-Methylnicotinamide chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.79 Ų | RDKit |
| LogP | -0.38143000000000005 | RDKit |
| -0.3814 | RDKit | |
| Molar Refractivity | 41.69470000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 172.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 172.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2O.
