Basic information
- CAS
42579-28-2- Standard SMILES
O=NN1CC(=O)NC1=O- InChIKey
UIDGJTUNLMQGLT-UHFFFAOYSA-N- Molecular formula
- C3H3N3O3
- Average molar mass
- 129.07 g/mol
- Monoisotopic mass
- 129.01744097
Names & identifiers
- Preferred name
- 1-Nitrosohydantoin
- IUPAC
- 1-nitrosoimidazolidine-2,4-dione
- English name
- 1-Nitrosohydantoin
- Molecular formula
- C3H3N3O3
- Molecular weight
- 129.07
Names & synonyms
1-Nitrosohydantoin1-nitrosoimidazolidine-2,4-dione42579-28-22,4-Imidazolidinedione, 1-nitroso-J9SZ3F9YPXDTXSID5021041RefChem:76619DTXCID701041NHYD1-nitroso-2,4-imidazolidinedioneHydantoin, 1-nitroso-Nitrosohydantoin
Show more names
N-Nitrosohydantoin1-nitrosoimidazolidine- 2,4-dioneHydantoin Impurity 9 (1-Nitroso-Hydantoin)Hydantoin Impurity 9 (1-Nitroso-Hydantoi...
Nitrosohydantoin, 1-Hydantoin Impurity N9SCHEMBL24132825
Database identifiers
- CAS
42579-28-2- PubChem CID
- 93239
- DTXSID
DTXSID5021041- UNII
- J9SZ3F9YPX
- Nikkaji
- J2.780D
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Boiling point
- 239.08 °C · 239.08°C (rough estimate)
- Density
- 1.7664 · 1.7664 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- 6.08 · 6.08±0.10(Predicted)
- FDA UNII
- 9 SZ3F9YPX · J9SZ3F9YPX
- Toxicity
- 12 mmol/L/48H · mmo-sat 12 mmol/L/48H MUREAV 48,131,77
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
- mmo-sat 12 mmol/L/48H MUREAV 48,131,77
Chemistry & industry
Suppliers5 total
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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