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Molecule
3,6-Dihydro-3-Methyl-N-Nitro-2H-1,3,5-Oxadiazin-4-Amine
CAS: 153719-38-1 · C4H8N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153719-38-1
- Molecular Formula
- C4H8N4O3
- Molecular Mass
- 160.13 g/mol
Identifiers
CAS Registry Number
153719-38-1
SMILES
CN1COCN=C1N[N+](=O)[O-]
InChI Key
GAYLOVDFGKQKCJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6)
Names and Synonyms
- 3,6-Dihydro-3-Methyl-N-Nitro-2H-1,3,5-Oxadiazin-4-Amine Synonym
- 2H-1,3,5-Oxadiazin-4-amine, 3,6-dihydro-3-methyl-N-nitro- Synonym
- 3,6-Dihydro-3-methyl-N-nitro-2H-1,3,5-oxadiazin-4-amine Synonym
- 3-Methyl-4-nitroimino-tetrahydro-1,3,5-oxadiazine Synonym
- 3-Methyl-N-nitro-3,6-dihydro-2H-1,3,5-oxadiazin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.13 g/mol | CAS Common Chemistry |
| 160.13299999999998 g/mol | RDKit | |
| 160.133 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)NC1=NCOCN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GAYLOVDFGKQKCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | 3,6-Dihydro-3-methyl-N-nitro-2H-1,3,5-oxadiazin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.0 Ų | RDKit |
| 74.93 Ų | chempirical lib | |
| LogP | -0.9993000000000001 | RDKit |
| -0.9993 | RDKit | |
| Molar Refractivity | 36.14710000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 160.059640116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
160
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| 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 = 160.13 g/mol. Edit any field — others recompute live.
