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N-(4-Methoxyphenyl)-3-Oxobutanamide
CAS: 5437-98-9 | C11H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5437-98-9
- Molecular Formula
- C11H13NO3
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
5437-98-9
SMILES
COc1ccc(NC(=O)CC(C)=O)cc1
InChI Key
SWAJJKROCOJICG-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
Names and Synonyms
- N-(4-Methoxyphenyl)-3-Oxobutanamide Common Name
- Butanamide, N-(4-methoxyphenyl)-3-oxo- Synonym
- p-Acetoacetanisidide Synonym
- N-(4-Methoxyphenyl)-3-oxobutanamide Synonym
- 4′-Methoxyacetoacetanilide Synonym
- N-(4-Methoxyphenyl)acetoacetamide Synonym
- p-Methoxyacetoacetanilide Synonym
- Acetoacetic acid p-anisidide Synonym
- NSC 116392 Synonym
- NSC 16508 Synonym
- NSC 216130 Synonym
- N-(4-Methoxyphenyl)acetylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999998 g/mol | RDKit | |
| 207.229 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC)C=C1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SWAJJKROCOJICG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | N-(4-Methoxyphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | 1.6127999999999998 | RDKit |
| 1.6128 | RDKit | |
| Molar Refractivity | 56.92170000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 207.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| 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
Related
Related molecules
Other compounds with formula C11H13NO3.
