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Molecule
N-Methyl-N′-Nitroguanidine
CAS: 4245-76-5 · C2H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4245-76-5
- Molecular Formula
- C2H6N4O2
- Molecular Mass
- 118.10 g/mol
Identifiers
CAS Registry Number
4245-76-5
SMILES
CNC(=N)N[N+](=O)[O-]
InChI Key
XCXKNNGWSDYMMS-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)
Names and Synonyms
- N-Methyl-N′-Nitroguanidine Synonym
- Guanidine, N-methyl-N′-nitro- Synonym
- Guanidine, 1-methyl-2-nitro- Synonym
- N-Methyl-N′-nitroguanidine Synonym
- 1-Methyl-3-nitroguanidine Synonym
- NSC 11887 Synonym
- MNG Synonym
- 2-Methyl-1-nitroguanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.10 g/mol | CAS Common Chemistry |
| 118.09599999999999 g/mol | RDKit | |
| 118.096 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)NC(=N)NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=XCXKNNGWSDYMMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | N-Methyl-N′-nitroguanidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.05000000000001 Ų | RDKit |
| 91.05 Ų | RDKit | |
| LogP | -1.07813 | RDKit |
| -1.0781 | RDKit | |
| Molar Refractivity | 26.916500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 118.049075432 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 |
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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 = 118.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6N4O2.
