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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 2.3810000000000002 RDKit
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

Molar

Property Value Source
Molar Refractivity 63.93460000000002 RDKit

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