Basic information
- CAS
50285-72-8- Standard SMILES
CCN(CC)C(=O)N(C)N=O- InChIKey
IQUAIARLKRYQOY-UHFFFAOYSA-N- Molecular formula
- C6H13N3O2
- Average molar mass
- 159.19 g/mol
- Monoisotopic mass
- 159.10077667
Overview
structure in first source
Names & identifiers
- Preferred name
- N,N-diethyl-N'-methyl-N'-nitrosourea
- IUPAC
- 1,1-diethyl-3-methyl-3-nitrosourea
- English name
- diethylmethylnitrosourea
- Molecular formula
- C6H13N3O2
- Molecular weight
- 159.19
Names & synonyms
1,1-Diethyl-3-methyl-3-nitrosoureaDiethylmethylnitrosourea50285-72-8NitrosomethyldiethylureaNitrosomethyldiaethylharnstoff8N8RH7BMS7N,N-diethyl-N'-methyl-N'-nitrosourea3,3-diethyl-1-methyl-1-nitrosoureaDTXSID80198292DEMNURefChem:133520DTXCID10120783
Show more names
1-Nitroso-1-methyl-3,3-diethylureaNitroso-1,1-diethyl-3-methylureaNitrosodiethylmethylureaUrea, N,N-diethyl-N'-methyl-N'-nitroso-UREA, 1,1-DIETHYL-3-METHYL-3-NITROSO-CCRIS 5585BRN 2249848UNII-8N8RH7BMS7
Database identifiers
- CAS
50285-72-8- PubChem CID
- 39589
- DTXSID
DTXSID80198292- UNII
- 8N8RH7BMS7
- Nikkaji
- J59.456C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 145
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
LogP1.11
Vapor Pressure0.21 [mmHg]
Physicochemical properties
- Boiling point
- 284.68 °C · 284.68°C (rough estimate)
- Density
- 1.2087 · 1.2087 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- CAS DataBase Reference
- 50285 · 50285-72-8
- FDA UNII
- 8 N8RH7BMS7 · 8N8RH7BMS7
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySubcutaneous LD50 (hamster) = 283 mg/kg; [RTECS] See NITROSAMINES.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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