1-(Nitrosopropylamino)-2-propanone
Basic information
- CAS
39603-54-8- Standard SMILES
CCCN(CC(C)=O)N=O- InChIKey
SVLUODRIGFJEJZ-UHFFFAOYSA-N- Molecular formula
- C6H12N2O2
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.08987763
Names & identifiers
- Preferred name
- 1-(Nitrosopropylamino)-2-propanone
- IUPAC
- N-(2-oxopropyl)-N-propylnitrous amide
- English name
- 2-oxopropyl-n-propylnitrosamine
- Molecular weight
- 0
Names & synonyms
1-(Nitrosopropylamino)-2-propanone39603-54-82-Oxopropyl-n-propylnitrosamineDTXSID60192718N-nitroso-(2-oxopropyl)propylamineNOPPARefChem:88949DTXCID00115209N-(2-oxopropyl)-N-propylnitrous amideN-(2-Oxopropyl)-N-nitrosopropylaminebeta-Oppn2-Oppn
Show more names
CCRIS 490beta-Oxypropylpropylnitrosamine2-Oxo-propyl-propylnitrosamine(2-Oxopropyl)propylnitrosoamine2-Oxi-propyl-propylnitrosamin [German]BRN 6052823N-Nitroso-2-oxo-n-propyl-n-propylamine2-Oxi-propyl-propylnitrosamin
Database identifiers
- CAS
39603-54-8- PubChem CID
- 91630
- DTXSID
DTXSID60192718- ChEMBL
CHEMBL166196- Nikkaji
- J53.893K
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Boiling point
- 262.78 °C · 262.78°C (rough estimate)
- Density
- 1.1804 · 1.1804 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- Toxicity
- 500 nmol/plate · mma-sat 500 nmol/plate ZKKOBW86,293,76
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mma-sat 500 nmol/plate ZKKOBW86,293,76
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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