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Molecule
5-Nitroso-2,4,6-Pyrimidinetriamine
CAS: 1006-23-1 · C4H6N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1006-23-1
- Molecular Formula
- C4H6N6O
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
1006-23-1
SMILES
N=c1[nH]c(N)c(N=O)c(=N)[nH]1
InChI Key
XLQQJSWJHHKLOK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N6O/c5-2-1(10-11)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)
Names and Synonyms
- 5-Nitroso-2,4,6-Pyrimidinetriamine Systematic Name
- 2,4,6-Pyrimidinetriamine, 5-nitroso- Synonym
- Pyrimidine, 2,4,6-triamino-5-nitroso- Synonym
- 5-Nitroso-2,4,6-pyrimidinetriamine Synonym
- 2,4,6-Triamino-5-nitrosopyrimidine Synonym
- 5-Nitroso-2,4,6-triaminopyrimidine Synonym
- TX 1041 Synonym
- NSC 67309 Synonym
- NSC 677554 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.13300000000004 g/mol | RDKit | |
| 154.133 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 |
| -0.7182 | RDKit | |
| Molar Refractivity | 36.7202 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.060308812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 154.13 g/mol. Edit any field — others recompute live.
