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Molecule
N-Nitroso-N-Methylurea
CAS: 684-93-5 · C2H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 684-93-5
- Molecular Formula
- C2H5N3O2
- Molecular Mass
- 103.08 g/mol
Identifiers
CAS Registry Number
684-93-5
SMILES
CN(N=O)C(=N)O
InChI Key
ZRKWMRDKSOPRRS-UHFFFAOYSA-N
InChI
InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)
Names and Synonyms
- N-Nitroso-N-Methylurea Common Name
- Urea, N-methyl-N-nitroso- Synonym
- Urea, 1-methyl-1-nitroso- Synonym
- N-Methyl-N-nitrosourea Synonym
- N-Nitroso-N-methylurea Synonym
- Methylnitrosourea Synonym
- 1-Methyl-1-nitrosourea Synonym
- 1-Nitroso-1-methylurea Synonym
- NSC 23909 Synonym
- N-Nitroso-N-methylcarbamide Synonym
- MNU Synonym
- Nitrosomethylurea Synonym
- NMM Synonym
- NMU Synonym
- NMH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.08 g/mol | CAS Common Chemistry |
| 103.08099999999999 g/mol | RDKit | |
| 103.081 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Nitroso-N-methylurea | CAS Common Chemistry |
| Canonical SMILES | O=NN(C(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRKWMRDKSOPRRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C (decomp) | CAS Common Chemistry |
| Name | N-Methyl-N-nitrosourea | CAS Common Chemistry |
| N-Nitroso-N-methylurea | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.75 Ų | RDKit |
| LogP | 0.09236999999999995 | RDKit |
| 0.0924 | RDKit | |
| Molar Refractivity | 23.913499999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 103.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 103.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H5N3O2.
