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Molecule
6-Methylnicotinamide
CAS: 6960-22-1 · C7H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6960-22-1
- Molecular Formula
- C7H8N2O
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
6960-22-1
SMILES
Cc1ccc(C(=N)O)cn1
InChI Key
IJXDURUAYOKSIS-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)
Names and Synonyms
- 6-Methylnicotinamide Systematic Name
- 3-Pyridinecarboxamide, 6-methyl- Synonym
- Nicotinamide, 6-methyl- Synonym
- 6-Methyl-3-pyridinecarboxamide Synonym
- 6-Methylnicotinic acid amide Synonym
- 6-Methylnicotinamide Synonym
- NSC 69797 Synonym
- 6-Methylpyridine-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 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 |
| 1.2734 | RDKit | |
| Molar Refractivity | 38.43150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 136.063662876 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
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MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
