Metabolite N-methylpyrrolidine N-oxide
- Name
- N-methylpyrrolidine N-oxide
- Description
- Not Available
- Structure
Structure for N-methylpyrrolidine N-oxide
- Synonyms
- NMP-N-oxide
- UNII
- 3AG3AB9JHQ
- CAS number
- 7529-17-1
- Weight
- Average: 101.149
Monoisotopic: 101.084063978 - Chemical Formula
- C5H11NO
- InChI Key
- YIZTVEDOQDZLOH-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H11NO/c1-6(7)4-2-3-5-6/h2-5H2,1H3
- IUPAC Name
- 1-methylpyrrolidin-1-ium-1-olate
- SMILES
- C[N+]1([O-])CCCC1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 113.9776644 predictedDarkChem Lite v0.1.0 [M-H]- 121.167984 predictedDeepCCS 1.0 (2019) [M+H]+ 114.4173644 predictedDarkChem Lite v0.1.0 [M+H]+ 123.52925 predictedDeepCCS 1.0 (2019) [M+Na]+ 113.9987644 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.58131 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8255877
- Predicted Properties
Property Value Source logP -0.53 Chemaxon pKa (Strongest Basic) 4.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.06 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 29.57 m3·mol-1 Chemaxon Polarizability 11.32 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon