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Molecule
Β-Oxo-N-Phenylbenzenepropanamide
CAS: 959-66-0 · C15H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 959-66-0
- Molecular Formula
- C15H13NO2
- Molecular Mass
- 239.27 g/mol
Identifiers
CAS Registry Number
959-66-0
SMILES
O=C(CC(O)=Nc1ccccc1)c1ccccc1
InChI Key
XRZDIHADHZSFBB-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
Names and Synonyms
- Β-Oxo-N-Phenylbenzenepropanamide Common Name
- Benzenepropanamide, β-oxo-N-phenyl- Synonym
- Acetanilide, 2-benzoyl- Synonym
- β-Oxo-N-phenylbenzenepropanamide Synonym
- 2-Benzoylacetanilide Synonym
- N-Phenylbenzoylacetamide Synonym
- NSC 210265 Synonym
- 3-Oxo-N,3-diphenylpropanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.27 g/mol | CAS Common Chemistry |
| 239.27400000000003 g/mol | RDKit | |
| 239.274 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)CC(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=XRZDIHADHZSFBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | β-Oxo-N-phenylbenzenepropanamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 3.547600000000002 | RDKit |
| 3.5476 | RDKit | |
| Molar Refractivity | 71.55530000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 239.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 239.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO2.
