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Molecule
2,6-Diamino-5-Nitroso-4(3H)-Pyrimidinone
CAS: 2387-48-6 · C4H5N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2387-48-6
- Molecular Formula
- C4H5N5O2
- Molecular Mass
- 155.12 g/mol
Identifiers
CAS Registry Number
2387-48-6
SMILES
N=c1nc(O)c(N=O)c(N)[nH]1
InChI Key
HVMRLFSFHWCUCG-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
Names and Synonyms
- 2,6-Diamino-5-Nitroso-4(3H)-Pyrimidinone Systematic Name
- 4(3H)-Pyrimidinone, 2,6-diamino-5-nitroso- Synonym
- 4(1H)-Pyrimidinone, 2,6-diamino-5-nitroso- Synonym
- 4-Pyrimidinol, 2,6-diamino-5-nitroso- Synonym
- 2,6-Diamino-5-nitroso-4(3H)-pyrimidinone Synonym
- 2,6-Diamino-5-nitroso-4-pyrimidinol Synonym
- 2,6-Diamino-4-hydroxy-5-nitrosopyrimidine Synonym
- 2,4-Diamino-5-nitroso-6-pyrimidinol Synonym
- 2,4-Diamino-6-hydroxy-5-nitrosopyrimidine Synonym
- 2,4-Diamino-5-nitroso-6-hydroxypyrimidine Synonym
- NSC 677503 Synonym
- NSC 83516 Synonym
- NSC 9301 Synonym
- 2,6-Diamino-5-nitroso-1,4-dihydropyrimidin-4-one Synonym
- 2,6-Diamino-5-nitroso-1H-pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.12 g/mol | CAS Common Chemistry |
| 155.117 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C(=O)N=C(N)NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HVMRLFSFHWCUCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Diamino-5-nitroso-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 128.21 Ų | RDKit |
| LogP | -0.4251300000000002 | RDKit |
| -0.4251 | RDKit | |
| Molar Refractivity | 35.974599999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.0443244 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 |
|---|
200 ppm
180
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120
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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 = 155.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N5O2.
