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Molecule
Dihydrouracil
CAS: 504-07-4 · C4H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 504-07-4
- Molecular Formula
- C4H6N2O2
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
504-07-4
SMILES
OC1=NC(O)=NCC1
InChI Key
OIVLITBTBDPEFK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
Names and Synonyms
- Dihydrouracil Synonym
- Hydrouracil Synonym
- Dihydro-2,4(1H,3H)-pyrimidinedione Synonym
- Dihydrouracil Synonym
- 5,6-Dihydrouracil Synonym
- 5,6-Dihydro-2,4-dihydroxypyrimidine Synonym
- 5,6-Dihydro-2,4(1H,3H)-pyrimidinedione Synonym
- 2,4(1H,3H)-Pyrimidinedione, dihydro- Synonym
- NSC 11867 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.104 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.58 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrouracil | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)CCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272-274 °C | CAS Common Chemistry |
| Name | Dihydrouracil | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.2605999999999999 | RDKit |
| 0.2606 | RDKit | |
| Molar Refractivity | 29.611599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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
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MW = 114.10 g/mol; density = 1.580 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O2.
