1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one

C11H15N2O+ — CID 14767414

IUPAC1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
SMILESC[N+]1(C)C(=O)CCC1c1cccnc1
InChIInChI=1S/C11H15N2O/c1-13(2)10(5-6-11(13)14)9-4-3-7-12-8-9/h3-4,7-8,10H,5-6H2,1-2H3/q+1
InChIKeyLMQQBEIHWDZSJK-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.52
Rot. Bonds1

About 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one

1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one (PubChem CID 14767414) has the molecular formula C11H15N2O+ and a molecular weight of 191.25 g/mol. Its IUPAC name is 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
PubChem CID14767414
Molecular FormulaC11H15N2O+
Molecular Weight191.25 g/mol
Exact Mass191.12
IUPAC Name1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
SMILESC[N+]1(C)C(=O)CCC1c1cccnc1
InChIInChI=1S/C11H15N2O/c1-13(2)10(5-6-11(13)14)9-4-3-7-12-8-9/h3-4,7-8,10H,5-6H2,1-2H3/q+1
InChIKeyLMQQBEIHWDZSJK-UHFFFAOYSA-N
XLogP1.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-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

3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
CID 53298736
3-(1-methoxy-1-methylpyrrolidin-1-ium-2-yl)pyridine
CID 123680391
3-pyridin-3-ylcyclopentan-1-one
CID 59265971
6-pyridin-3-yldiazinan-3-one
CID 20559353
(2S)-1-methyl-2-pyridin-3-ylpyrrolidine-3-carbonitrile
CID 67821180
3-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-one
CID 174858264
3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine
CID 154957691
ethane;molecular hydrogen;3-pyridin-3-ylpiperidine-2,6-dione
CID 177198142
(5S)-1-(hydroxymethyl)-5-pyridin-3-ylpyrrolidin-2-one
CID 25201488
3-(2-methylcyclobutyl)pyridine
CID 174716389
4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one
CID 165497054
3-[3-(3,5-dipyridin-3-ylcyclohexyl)-5-pyridin-3-ylcyclohexyl]pyridine
CID 58652188

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one?
The IUPAC name of 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one (CID 14767414) is 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one.
What is the SMILES notation for 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one?
The canonical SMILES for 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one is C[N+]1(C)C(=O)CCC1c1cccnc1.
What is the InChIKey of 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one?
The InChIKey is LMQQBEIHWDZSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O/c1-13(2)10(5-6-11(13)14)9-4-3-7-12-8-9/h3-4,7-8,10H,5-6H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one?
1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one has a molecular weight of 191.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 14767414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).