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N-(2,5-Dimethoxyphenyl)-3-Oxobutanamide
CAS: 6375-27-5 | C12H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6375-27-5
Molecular Formula:
C12H15NO4
Molecular Mass:
237.25 g/mol
Names and Synonyms:
N-(2,5-Dimethoxyphenyl)-3-Oxobutanamide
Butanamide, N-(2,5-dimethoxyphenyl)-3-oxo-
Acetoacetanilide, 2′,5′-dimethoxy-
N-(2,5-Dimethoxyphenyl)-3-oxobutanamide
2′,5′-Dimethoxyacetoacetanilide
Acetoacetyl 2,5-dimethoxyanilide
NSC 50634
Identifiers:
SMILES:
COc1ccc(OC)c(N=C(O)CC(C)=O)c1
InChI:
InChI=1S/C12H15NO4/c1-8(14)6-12(15)13-10-7-9(16-2)4-5-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15)
Key Properties
Melting Point
67-68 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.25 g/mol | CAS Common Chemistry |
| 237.25499999999997 g/mol | RDKit | |
| 237.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC(OC)=CC=C1OC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c1-8(14)6-12(15)13-10-7-9(16-2)4-5-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=PJFIAKRRJLGWMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | N-(2,5-Dimethoxyphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.2709 | RDKit |
| Molar Refractivity | 64.56780000000002 | RDKit |
