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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
Names and Synonyms:
3,6-Dihydro-3-Methyl-N-Nitro-2H-1,3,5-Oxadiazin-4-Amine
2H-1,3,5-Oxadiazin-4-amine, 3,6-dihydro-3-methyl-N-nitro-
3,6-Dihydro-3-methyl-N-nitro-2H-1,3,5-oxadiazin-4-amine
3-Methyl-4-nitroimino-tetrahydro-1,3,5-oxadiazine
3-Methyl-N-nitro-3,6-dihydro-2H-1,3,5-oxadiazin-4-amine
Identifiers:
SMILES:
CN1COCN=C1N[N+](=O)[O-]
InChI:
InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6)
Key Properties
Melting Point
141-143 °C
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 | 160.13 g/mol | CAS Common Chemistry |
| 160.13299999999998 g/mol | RDKit | |
| 160.059640116 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 |
| LogP | -0.9993000000000001 | RDKit |
| Molar Refractivity | 36.14710000000001 | RDKit |
