Metabolite Nicotine-1'-N-oxide

Name
Nicotine-1'-N-oxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 178.231
Monoisotopic: 178.11061308
Chemical Formula
C10H14N2O
InChI Key
RWFBQHICRCUQJJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
IUPAC Name
1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate
SMILES
C[N+]1([O-])CCCC1C1=CN=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f96-8900000000-b2b7dd335c3a05aa57bb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-142.2519213
predicted
DarkChem Lite v0.1.0
[M-H]-130.62575
predicted
DeepCCS 1.0 (2019)
[M+H]+142.6956213
predicted
DarkChem Lite v0.1.0
[M+H]+133.02159
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.0561213
predicted
DarkChem Lite v0.1.0
[M+Na]+139.26543
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001497
ChemSpider
396
ChEBI
30734
Predicted Properties
PropertyValueSource
Water Solubility11.6 mg/mLALOGPS
logP-1.1ALOGPS
logP0.038Chemaxon
logS-1.2ALOGPS
pKa (Strongest Basic)4.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area35.95 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity51.7 m3·mol-1Chemaxon
Polarizability19.3 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon