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5-Nitroso-2,4,6-Pyrimidinetriamine
CAS: 1006-23-1 | C4H6N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1006-23-1
Molecular Formula:
C4H6N6O
Molecular Mass:
154.13 g/mol
Names and Synonyms:
5-Nitroso-2,4,6-Pyrimidinetriamine
2,4,6-Pyrimidinetriamine, 5-nitroso-
Pyrimidine, 2,4,6-triamino-5-nitroso-
5-Nitroso-2,4,6-pyrimidinetriamine
2,4,6-Triamino-5-nitrosopyrimidine
5-Nitroso-2,4,6-triaminopyrimidine
TX 1041
NSC 67309
NSC 677554
Identifiers:
SMILES:
N=c1[nH]c(N)c(N=O)c(=N)[nH]1
InChI:
InChI=1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
Key Properties
Melting Point
345 °C (decomp)
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 | 154.13 g/mol | CAS Common Chemistry |
| 154.13300000000004 g/mol | RDKit | |
| 154.060308812 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C(=NC(=NC1N)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XLQQJSWJHHKLOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 345 °C (decomp) | CAS Common Chemistry |
| Name | 5-Nitroso-2,4,6-pyrimidinetriamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.73 Ų | RDKit |
| LogP | -0.7181600000000001 | RDKit |
| Molar Refractivity | 36.7202 | RDKit |
