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Molecule
Dimethylbarbituric Acid
CAS: 769-42-6 · C6H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 769-42-6
- Molecular Formula
- C6H8N2O3
- Molecular Mass
- 156.14 g/mol
Identifiers
CAS Registry Number
769-42-6
SMILES
CN1C(=O)CC(=O)N(C)C1=O
InChI Key
VVSASNKOFCZVES-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
Names and Synonyms
- Dimethylbarbituric Acid Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl- Synonym
- Barbituric acid, 1,3-dimethyl- Synonym
- 1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- N,N′-Dimethylbarbituric acid Synonym
- 1,3-Dimethylbarbituric acid Synonym
- N,N′-Dimethyl-2,4,6-pyrimidinetrione Synonym
- Dimethylbarbituric acid Synonym
- 6-Hydroxy-1,3-dimethyluracil Synonym
- N,N-Dimethylbarbituric acid Synonym
- NSC 61918 Synonym
- 1,3-Dimethyl-1,3-diazacyclohexane-2,4,6-trione Synonym
- N′,N-Dimethylbarbituric acid Synonym
- 1,3-Dimethyl-pyrimidine-2,4,6-trione Synonym
- 1,3-Dimethyl-1,3-diazinane-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.14 g/mol | CAS Common Chemistry |
| 156.141 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 |
| 57.69 Ų | RDKit | |
| 57.23 Ų | chempirical lib | |
| LogP | -0.5730999999999999 | RDKit |
| -0.5731 | RDKit | |
| Molar Refractivity | 35.553 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 156.053492116 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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| 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 = 156.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O3.
