1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one

C11H15N2O+ — CID 583

IUPAC1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one
SMILESCN1C(=O)CCC1c1ccc[n+](C)c1
InChIInChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1
InChIKeyVHRXFWHPQMABEK-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.80
Rot. Bonds1

About 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one

1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one (PubChem CID 583) has the molecular formula C11H15N2O+ and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one
PubChem CID583
Molecular FormulaC11H15N2O+
Molecular Weight191.25 g/mol
Exact Mass191.12
IUPAC Name1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one
SMILESCN1C(=O)CCC1c1ccc[n+](C)c1
InChIInChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1
InChIKeyVHRXFWHPQMABEK-UHFFFAOYSA-N
XLogP0.80
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nicotine
CID 89594
Cotinine
CID 854019
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
(+-)-Cotinine
CID 408
Norcotinine
CID 413
(R)-Nicotine
CID 157672
3'-Hydroxycotinine, trans-
CID 107963
3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine
CID 409
Nicotine hydrochloride
CID 5284430
Nicotine 1'-N-oxide
CID 68107
3-Hydroxycotinine
CID 10219774
nicotine N-oxide
CID 211457

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one?
The IUPAC name of 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one (CID 583) is 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one?
The canonical SMILES for 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one is CN1C(=O)CCC1c1ccc[n+](C)c1.
What is the InChIKey of 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one?
The InChIKey is VHRXFWHPQMABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1.
What are the key properties of 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one?
1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one has a molecular weight of 191.25 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1-methylpyridin-1-ium-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).