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N,N′-1,4-Phenylenebis[3-Oxobutanamide]
CAS: 24731-73-5 | C14H16N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
24731-73-5
Molecular Formula:
C14H16N2O4
Molecular Mass:
276.29 g/mol
Names and Synonyms:
N,N′-1,4-Phenylenebis[3-Oxobutanamide]
Butanamide, N,N′-1,4-phenylenebis[3-oxo-
Acetoacetamide, N,N′-p-phenylenebis-
N,N′-1,4-Phenylenebis[3-oxobutanamide]
1,4-Bis(acetoacetylamino)benzene
1,4-Bis(acetoacetamido)benzene
NSC 87597
N,N′-(1,4-Phenylene)bis(acetoacetamide)
3-Oxo-N-[4-(3-oxobutanoylamino)phenyl]butanamide
Identifiers:
SMILES:
CC(=O)CC(=O)Nc1ccc(NC(=O)CC(C)=O)cc1
InChI:
InChI=1S/C14H16N2O4/c1-9(17)7-13(19)15-11-3-5-12(6-4-11)16-14(20)8-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)
Key Properties
Melting Point
355 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 276.29 g/mol | CAS Common Chemistry |
| 276.292 g/mol | RDKit | |
| 276.111006992 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)NC(=O)CC(=O)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2O4/c1-9(17)7-13(19)15-11-3-5-12(6-4-11)16-14(20)8-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20) | CAS Common Chemistry |
| InChI Key | InChIKey=OWGNKUKYZPVEFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 355 °C (decomp) | CAS Common Chemistry |
| Name | N,N′-1,4-Phenylenebis[3-oxobutanamide] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.34 Ų | RDKit |
| LogP | 1.5217999999999998 | RDKit |
| Molar Refractivity | 74.29740000000002 | RDKit |
