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N-2-Pyridinylacetamide
CAS: 5231-96-9 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5231-96-9
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
N-2-Pyridinylacetamide
Acetamide, N-2-pyridinyl-
Acetamide, N-2-pyridyl-
Pyridine, 2-acetamido-
N-2-Pyridinylacetamide
2-Acetamidopyridine
2-Acetylaminopyridine
N-2-Pyridylacetamide
N-(2-Pyridinyl)acetamide
NSC 28291
Identifiers:
SMILES:
CC(O)=Nc1ccccn1
InChI:
InChI=1S/C7H8N2O/c1-6(10)9-7-4-2-3-5-8-7/h2-5H,1H3,(H,8,9,10)
Key Properties
Melting Point
69-71 °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 |
| 136.15399999999997 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=NC=CC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-6(10)9-7-4-2-3-5-8-7/h2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QROKOTBWFZITJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C | CAS Common Chemistry |
| Name | N-2-Pyridinylacetamide | 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 | 1.6895 | RDKit |
| Molar Refractivity | 39.63480000000001 | RDKit |
