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Molecule
Α-Phenyl-2-Pyridineacetamide
CAS: 7251-52-7 · C13H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7251-52-7
- Molecular Formula
- C13H12N2O
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
7251-52-7
SMILES
N=C(O)C(c1ccccc1)c1ccccn1
InChI Key
PYAPITOPBTXXNJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9,12H,(H2,14,16)
Names and Synonyms
- Α-Phenyl-2-Pyridineacetamide Synonym
- 2-Pyridineacetamide, α-phenyl- Synonym
- α-Phenyl-2-pyridineacetamide Synonym
- 2-Phenyl-2-(2-pyridyl)acetamide Synonym
- SC 16571 Synonym
- α-(2-Pyridyl)benzeneacetamide Synonym
- NSC 62572 Synonym
- 2-Phenyl-2-pyridin-2-yl-acetamide Synonym
- 2-Phenyl-2-pyridin-2-ylacetamide Synonym
- 2-Phenyl-2-(pyridin-2-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.252 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(C1=NC=CC=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9,12H,(H2,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PYAPITOPBTXXNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | α-Phenyl-2-pyridineacetamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 2.7487700000000013 | RDKit |
| 2.7488 | RDKit | |
| Molar Refractivity | 62.877500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 212.094963004 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 = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O.
