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Dimethylbarbituric Acid
CAS: 769-42-6 | C6H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
769-42-6
Molecular Formula:
C6H8N2O3
Molecular Mass:
156.14 g/mol
Names and Synonyms:
Dimethylbarbituric Acid
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-
Barbituric acid, 1,3-dimethyl-
1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
N,N′-Dimethylbarbituric acid
1,3-Dimethylbarbituric acid
N,N′-Dimethyl-2,4,6-pyrimidinetrione
Dimethylbarbituric acid
6-Hydroxy-1,3-dimethyluracil
N,N-Dimethylbarbituric acid
NSC 61918
1,3-Dimethyl-1,3-diazacyclohexane-2,4,6-trione
N′,N-Dimethylbarbituric acid
1,3-Dimethyl-pyrimidine-2,4,6-trione
1,3-Dimethyl-1,3-diazinane-2,4,6-trione
Identifiers:
SMILES:
CN1C(=O)CC(=O)N(C)C1=O
InChI:
InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
Key Properties
Melting Point
119-121 °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 | 156.14 g/mol | CAS Common Chemistry |
| 156.141 g/mol | RDKit | |
| 156.053492116 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)CC(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VVSASNKOFCZVES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-121 °C | CAS Common Chemistry |
| Name | Dimethylbarbituric acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.690000000000005 Ų | RDKit |
| LogP | -0.5730999999999999 | RDKit |
| Molar Refractivity | 35.553 | RDKit |
