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Nicotinyl Methylamide
CAS: 114-33-0 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114-33-0
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
Nicotinyl Methylamide
3-Pyridinecarboxamide, N-methyl-
Nicotinamide, N-methyl-
N-Methyl-3-pyridinecarboxamide
Nicotinic acid methylamide
3-(Methylcarbamoyl)pyridine
N-Methylnicotinamide
N′-Methylnicotinamide
SR 4415
3-(N-Methylcarbamoyl)pyridine
NSC 66521
Identifiers:
SMILES:
CN=C(O)c1cccnc1
InChI:
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
Key Properties
Melting Point
103.5 °C
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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nicotinyl_methylamide | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZYVXHFWBYUDDBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103.5 °C | CAS Common Chemistry |
| Name | N′-Methylnicotinamide | CAS Common Chemistry |
| Nicotinyl methylamide | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| LogP | 1.016 | RDKit |
| Molar Refractivity | 39.32680000000001 | RDKit |
