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Molecule
N-2-Pyridinylacetamide
CAS: 5231-96-9 · C7H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5231-96-9
- Molecular Formula
- C7H8N2O
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
5231-96-9
SMILES
CC(O)=Nc1ccccn1
InChI Key
QROKOTBWFZITJZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-6(10)9-7-4-2-3-5-8-7/h2-5H,1H3,(H,8,9,10)
Names and Synonyms
- N-2-Pyridinylacetamide Common Name
- N-2-Pyridylacetamide Synonym
- Acetamide, N-2-pyridinyl- Synonym
- Acetamide, N-2-pyridyl- Synonym
- Pyridine, 2-acetamido- Synonym
- N-2-Pyridinylacetamide Synonym
- 2-Acetamidopyridine Synonym
- 2-Acetylaminopyridine Synonym
- N-(2-Pyridinyl)acetamide Synonym
- NSC 28291 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.15399999999997 g/mol | RDKit | |
| 136.154 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 |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.6895 | RDKit |
| Molar Refractivity | 39.63480000000001 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...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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.
