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6-Methylnicotinamide
CAS: 6960-22-1 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6960-22-1
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
6-Methylnicotinamide
3-Pyridinecarboxamide, 6-methyl-
Nicotinamide, 6-methyl-
6-Methyl-3-pyridinecarboxamide
6-Methylnicotinic acid amide
6-Methylnicotinamide
NSC 69797
6-Methylpyridine-3-carboxamide
Identifiers:
SMILES:
Cc1ccc(C(=N)O)cn1
InChI:
InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)
Key Properties
Melting Point
196-198 °C @ Solvent: Water
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CN=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IJXDURUAYOKSIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Methylnicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 1.27339 | RDKit |
| Molar Refractivity | 38.43150000000001 | RDKit |
