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6-Amino-5-Nitroso-2,4(1H,3H)-Pyrimidinedione
CAS: 5442-24-0 | C4H4N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5442-24-0
Molecular Formula:
C4H4N4O3
Molecular Mass:
156.10 g/mol
Names and Synonyms:
6-Amino-5-Nitroso-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 6-amino-5-nitroso-
Uracil, 6-amino-5-nitroso-
6-Amino-5-nitroso-2,4(1H,3H)-pyrimidinedione
6-Amino-5-nitrosouracil
4-Amino-5-nitroso-2,6-pyrimidinediol
5-Nitroso-6-aminouracil
6-Amino-5-nitroso-2,4-pyrimidinediol
NSC 11446
NSC 14287
NSC 3101
NSC 677501
NSC 94946
6-Amino-5-nitroso-22,4(1H,3H)-pyrimidinedione
Identifiers:
SMILES:
Nc1nc(O)nc(O)c1N=O
InChI:
InChI=1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)
Key Properties
Melting Point
>300 °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 | 156.10 g/mol | CAS Common Chemistry |
| 156.10099999999997 g/mol | RDKit | |
| 156.028339988 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C(=O)NC(=O)NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DKPCSXFEWFSECE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 6-Amino-5-nitroso-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.69 Ų | RDKit |
| LogP | -0.13210000000000016 | RDKit |
| Molar Refractivity | 35.229000000000006 | RDKit |
