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Molecule
5-Nitro-2,4(1H,3H)-Pyrimidinedione
CAS: 611-08-5 · C4H3N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-08-5
- Molecular Formula
- C4H3N3O4
- Molecular Mass
- 157.08 g/mol
Identifiers
CAS Registry Number
611-08-5
SMILES
O=[N+]([O-])c1cnc(O)nc1O
InChI Key
TUARVSWVPPVUGS-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
Names and Synonyms
- 5-Nitro-2,4(1H,3H)-Pyrimidinedione Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 5-nitro- Synonym
- Uracil, 5-nitro- Synonym
- 5-Nitro-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Nitrouracil Synonym
- 5-Nitro-2,4-dihydroxypyrimidine Synonym
- NSC 9790 Synonym
- 5-Nitropyrimidine-2,4-diol Synonym
- 5-Nitropyrimidine-2,4(1H,3H)-dione Synonym
- 1,2,3,6-Tetrahydro-5-nitro-2,6-dioxopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.08 g/mol | CAS Common Chemistry |
| 157.08499999999998 g/mol | RDKit | |
| 157.085 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C(=O)N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=TUARVSWVPPVUGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280-285 °C | CAS Common Chemistry |
| Name | 5-Nitro-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.38000000000001 Ų | RDKit |
| 109.38 Ų | RDKit | |
| 103.48 Ų | chempirical lib | |
| LogP | -0.20400000000000013 | RDKit |
| -0.204 | RDKit | |
| Molar Refractivity | 32.016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.012355576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 157.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3N3O4.
