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5-Nitro-2,4(1H,3H)-Pyrimidinedione
CAS: 611-08-5 | C4H3N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-08-5
Molecular Formula:
C4H3N3O4
Molecular Mass:
157.08 g/mol
Names and Synonyms:
5-Nitro-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 5-nitro-
Uracil, 5-nitro-
5-Nitro-2,4(1H,3H)-pyrimidinedione
5-Nitrouracil
5-Nitro-2,4-dihydroxypyrimidine
NSC 9790
5-Nitropyrimidine-2,4-diol
5-Nitropyrimidine-2,4(1H,3H)-dione
1,2,3,6-Tetrahydro-5-nitro-2,6-dioxopyrimidine
Identifiers:
SMILES:
O=[N+]([O-])c1cnc(O)nc1O
InChI:
InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
Key Properties
Melting Point
280-285 °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 | 157.08 g/mol | CAS Common Chemistry |
| 157.08499999999998 g/mol | RDKit | |
| 157.012355576 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 |
| LogP | -0.20400000000000013 | RDKit |
| Molar Refractivity | 32.016 | RDKit |
