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Molecule
5-Formyluracil
CAS: 1195-08-0 · C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1195-08-0
- Molecular Formula
- C5H4N2O3
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
1195-08-0
SMILES
O=Cc1cnc(O)nc1O
InChI Key
OHAMXGZMZZWRCA-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)
Names and Synonyms
- 5-Formyluracil Systematic Name
- 5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-2,4-dioxo- Synonym
- 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxaldehyde Synonym
- 5-Formyluracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-formyl- Synonym
- 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde Synonym
- NSC 197200 Synonym
- NSC 241524 Synonym
- Immureg Synonym
- 2,4-Dihydroxy-5-formylpyrimidine Synonym
- 2,4-Dihydroxy-pyrimidine-5-carbaldehyde Synonym
- 2,4-Dioxo-1H-pyrimidine-5-carbaldehyde Synonym
- 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde Synonym
- 2,4-Dihydroxypyrimidine-5-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.098 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Formyluracil | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CNC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OHAMXGZMZZWRCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 5-Formyluracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.31 Ų | RDKit |
| 82.25 Ų | chempirical lib | |
| LogP | -0.29970000000000013 | RDKit |
| -0.2997 | RDKit | |
| Molar Refractivity | 30.74909999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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
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MW = 140.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O3.
