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Molecule
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
Identifiers
CAS Registry Number
5442-24-0
SMILES
Nc1nc(O)nc(O)c1N=O
InChI Key
DKPCSXFEWFSECE-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)
Names and Synonyms
- 6-Amino-5-Nitroso-2,4(1H,3H)-Pyrimidinedione Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 6-amino-5-nitroso- Synonym
- Uracil, 6-amino-5-nitroso- Synonym
- 6-Amino-5-nitroso-2,4(1H,3H)-pyrimidinedione Synonym
- 6-Amino-5-nitrosouracil Synonym
- 4-Amino-5-nitroso-2,6-pyrimidinediol Synonym
- 5-Nitroso-6-aminouracil Synonym
- 6-Amino-5-nitroso-2,4-pyrimidinediol Synonym
- NSC 11446 Synonym
- NSC 14287 Synonym
- NSC 3101 Synonym
- NSC 677501 Synonym
- NSC 94946 Synonym
- 6-Amino-5-nitroso-22,4(1H,3H)-pyrimidinedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.10 g/mol | CAS Common Chemistry |
| 156.10099999999997 g/mol | RDKit | |
| 156.101 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 |
| 120.63 Ų | chempirical lib | |
| LogP | -0.13210000000000016 | RDKit |
| -0.1321 | RDKit | |
| Molar Refractivity | 35.229000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.028339988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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 = 156.10 g/mol. Edit any field — others recompute live.
