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Benzonal
CAS: 744-80-9 | C19H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
744-80-9
Molecular Formula:
C19H16N2O4
Molecular Mass:
336.35 g/mol
Names and Synonyms:
Benzonal
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-benzoyl-5-ethyl-5-phenyl-
Barbituric acid, 1-benzoyl-5-ethyl-5-phenyl-
1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Benzonal
1-Benzoyl-5-phenyl-5-ethylbarbituric acid
1-Benzoyl-5-ethyl-5-phenylbarbituric acid
Benzobarbital
Benzoylluminal
1-Benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Identifiers:
SMILES:
CCC1(c2ccccc2)C(=O)N(C(=O)c2ccccc2)C(=O)N=C1O
InChI:
InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)
Key Properties
Melting Point
134-135 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 336.35 g/mol | CAS Common Chemistry |
| 336.34700000000004 g/mol | RDKit | |
| 336.111006992 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(C=2C=CC=CC2)(C(=O)N1C(=O)C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25) | CAS Common Chemistry |
| InChI Key | InChIKey=QMOWPJIFTHVQMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | Benzonal | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.04 Ų | RDKit |
| LogP | 3.0935000000000015 | RDKit |
| Molar Refractivity | 91.48930000000006 | RDKit |
