3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium

C10H14N2O — CID 17785

IUPAC3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium
SMILESCN1CCCC1c1ccc[n+]([O-])c1
InChIInChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3
InChIKeyYHXKVHQFWVYXIC-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.09
Rot. Bonds1

About 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium

3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium (PubChem CID 17785) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium
PubChem CID17785
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium
SMILESCN1CCCC1c1ccc[n+]([O-])c1
InChIInChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3
InChIKeyYHXKVHQFWVYXIC-UHFFFAOYSA-N
XLogP1.09
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium (CID 17785) is 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium is CN1CCCC1c1ccc[n+]([O-])c1.
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium?
The InChIKey is YHXKVHQFWVYXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3.
What are the key properties of 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium?
3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium has a molecular weight of 178.24 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 17785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).