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Phenobarbital
CAS: 50-06-6 | C12H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-06-6
Molecular Formula:
C12H12N2O3
Molecular Weight:
232.23899999999995 g/mol
Names and Synonyms:
Phenobarbital
5-Ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Luminalum
Fenemal recip
NSC 9848
NSC 128143
Solfoton
Talpheno
Phenobar
Sedophen
Sedonal
Phenaemal
Hysteps
Cratecil
Phenyral
Lubergal
Lepinaletten
Phenobarbituric acid
Sevenal
Versomnal
Triphenatol
Teolaxin
Stental Extentabs
Somonal
Phob
Phenylethylmalonylurea
5-Phenyl-5-ethylbarbituric acid
Phenylethylbarbituric acid
Phenonyl
Phenoluric
Phenobarbitone
Phenobarbital
Phenemal
Nunol
Noptil
Neurobarb
Luminal
Lixophen
Liquital
Lepinal
Gardepanyl
Gardenal
Fenemal
Euneryl
Etilfen
5-Ethyl-5-phenylbarbituric acid
Eskabarb
Duneryl
Doscalun
Dormiral
Blu-phen
Barbivis
Barbita
Barbipil
Barbiphenyl
Barbenyl
Amylofene
Agrypnal
Adonal
5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Barbituric acid, 5-ethyl-5-phenyl-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-
Identifiers:
SMILES:
CCC1(c2ccccc2)C(O)=NC(=O)N=C1O
InChI:
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 232.24 g/mol | Legacy Database |
| density | 0.70 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C(C(=O)N1)(C=2C=CC=CC2)CC None | Legacy Database |
| cas-density | 0.7 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) None | Legacy Database |
| cas-inchi-key | InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 174-178 °C None | Legacy Database |
| cas-name | Phenobarbital None | Legacy Database |
| LogP | 2.3810000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 232.23899999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 232.084792244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 82.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 63.93460000000002 | RDKit |
