Basic information
- CAS
61499-28-3- Standard SMILES
CC(=O)CN(CC(C)O)N=O- InChIKey
PVRJOEAYRBQPLF-UHFFFAOYSA-N- Molecular formula
- C6H12N2O3
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.08479225
Overview
structure
Names & identifiers
- Preferred name
- 1-((2-Hydroxypropyl)nitrosoamino)-2-propanone
- IUPAC
- N-(2-hydroxypropyl)-N-(2-oxopropyl)nitrous amide
- English name
- N-nitroso(2-hydroxypropyl)(2-oxopropyl)amine
- Molecular formula
- C6H12N2O3
- Molecular weight
- 160.17
Names & synonyms
N-Nitroso(2-hydroxypropyl)(2-oxopropyl)amine61499-28-31-((2-Hydroxypropyl)nitrosoamino)-2-propanoneDTXSID609770621-[(2-Hydroxypropyl)nitrosoamino]-2-propanoneNHPOPRefChem:163949DTXCID101404422N-(2-hydroxypropyl)-N-(2-oxopropyl)nitrous amideHPOPCCRIS 20131-((2-Hydroxypropyl)-nitrosoamino)acetone
Show more names
NITROSO(2-HYDROXYPROPYL)(2-OXOPROPYL)AMINE1-[N-(2-Hydroxypropyl)-N-nitrosoamino]acetone2-Propanone, 1-[(2-hydroxypropyl)nitrosoamino]-1-[N-Nitroso-N-(2-hydroxypropyl)amino]-2-propanone
N-Nitros(2-hydroxypropyl)(2-oxopropyl)amineN-Nitroso(2-hydroxypropyl)(2-oxypropyl)amine2-Propanone, 1-((2-hydroxypropyl)nitrosoamino)-ACETONE, 1-((2-HYDROXYPROPYL)-NITROSOAMINO)-SCHEMBL29389825AKOS006279277DB-298797
Database identifiers
- CAS
61499-28-3- PubChem CID
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Boiling point
- 286.06 °C · 286.06°C (rough estimate)
- Density
- 1.2751 · 1.2751 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- 14.25 · 14.25±0.20(Predicted)
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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