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Molecule
(±)-Pentobarbital
CAS: 76-74-4 · C11H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-74-4
- Molecular Formula
- C11H18N2O3
- Molecular Mass
- 226.28 g/mol
Identifiers
CAS Registry Number
76-74-4
SMILES
CCCC(C)C1(CC)C(O)=NC(=O)N=C1O
InChI Key
WEXRUCMBJFQVBZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Names and Synonyms
- (±)-Pentobarbital Common Name
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)- Synonym
- Barbituric acid, 5-ethyl-5-(1-methylbutyl)- Synonym
- 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- Ethaminal Synonym
- 5-Ethyl-5-(1-methylbutyl)barbituric acid Synonym
- Pentobarbital Synonym
- Pentobarbitone Synonym
- Rivadorm Synonym
- 5-Ethyl-5-(sec-pentyl)barbituric acid Synonym
- Nembutal Synonym
- Mebubarbital Synonym
- Pentabarbitone Synonym
- Pentobarbituric acid Synonym
- Neodorm (new) Synonym
- Neodorm Synonym
- Phetobarbitone Synonym
- (RS)-Pentobarbital Synonym
- (±)-Pentobarbital Synonym
- (±)-Pentobarbitone Synonym
- NSC 28708 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.28 g/mol | CAS Common Chemistry |
| 226.276 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | (±)-Pentobarbital | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 2.8656000000000006 | RDKit |
| 2.8656 | RDKit | |
| Molar Refractivity | 62.31960000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 226.131742436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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
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MW = 226.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18N2O3.
