Molecule ID: 9815514

IUPAC Name: (5S)-1-methyl-5-(1-oxidopyridin-1-ium-3-yl)pyrrolidin-2-one

Description: The molecule is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine. It has a role as a drug metabolite, a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a N-alkylpyrrolidine, a member of pyrrolidin-2-ones and a member of pyridine N-oxides. It derives from a nicotine.

SMILES: CN1C(=O)CC[C@H]1c1ccc[n+]([O-])c1

SELFIES: [C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1]

InChI: InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 45.8 Ų
- LogP: -1.3