Metabolite N-mononitrosopiperazine
- Name
- N-mononitrosopiperazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 114.1457
Monoisotopic: 114.079312952 - Chemical Formula
- C5H10N2O
- InChI Key
- GYOBZYGGVLLHBK-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2
- IUPAC Name
- 4-nitrosopiperidine
- SMILES
- O=NC1CCNCC1
- Reactions
- Piperazine N-mononitrosopiperazine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.7608339 predictedDarkChem Lite v0.1.0 [M-H]- 125.72507 predictedDeepCCS 1.0 (2019) [M+H]+ 117.5214339 predictedDarkChem Lite v0.1.0 [M+H]+ 127.79069 predictedDeepCCS 1.0 (2019) [M+Na]+ 117.0078339 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.87276 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061162
- ChemSpider
- 30778640
- ZINC
- ZINC000014658068
- Predicted Properties
Property Value Source Water Solubility 28.6 mg/mL ALOGPS logP 0.13 ALOGPS logP -0.4 Chemaxon logS -0.6 ALOGPS pKa (Strongest Acidic) 17.05 Chemaxon pKa (Strongest Basic) 10.11 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 30 m3·mol-1 Chemaxon Polarizability 11.95 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