Metabolite N-nitroso-3-hydroxypyrrolidine
- Name
- N-nitroso-3-hydroxypyrrolidine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- WVQ8FD4H68
- CAS number
- Not Available
- Weight
- Average: 116.1185
Monoisotopic: 116.05857751 - Chemical Formula
- C4H8N2O2
- InChI Key
- XDZKGLWJXJTZJZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2
- IUPAC Name
- 1-nitrosopyrrolidin-3-ol
- SMILES
- OC1CCN(C1)N=O
- Reactions
- Piperazine N-nitroso-3-hydroxypyrrolidine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 119.074297 predictedDarkChem Lite v0.1.0 [M-H]- 122.939285 predictedDeepCCS 1.0 (2019) [M+H]+ 121.438397 predictedDarkChem Lite v0.1.0 [M+H]+ 124.95126 predictedDeepCCS 1.0 (2019) [M+Na]+ 119.251597 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.21501 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061163
- ChemSpider
- 2299217
- ChEBI
- 179576
- Predicted Properties
Property Value Source Water Solubility 137.0 mg/mL ALOGPS logP -1.1 ALOGPS logP -0.7 Chemaxon logS 0.07 ALOGPS pKa (Strongest Acidic) 14.77 Chemaxon pKa (Strongest Basic) 3.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.9 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 28.91 m3·mol-1 Chemaxon Polarizability 10.91 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon