2-(3-methylpyridin-1-ium-1-yl)ethanol

C8H12NO+ — CID 5142487

IUPAC2-(3-methylpyridin-1-ium-1-yl)ethanol
SMILESCc1ccc[n+](CCO)c1
InChIInChI=1S/C8H12NO/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3/q+1
InChIKeyIVTPOCWYJBIPAJ-UHFFFAOYSA-N
MW138.19 g/mol
LogP0.27
Rot. Bonds2

About 2-(3-methylpyridin-1-ium-1-yl)ethanol

2-(3-methylpyridin-1-ium-1-yl)ethanol (PubChem CID 5142487) has the molecular formula C8H12NO+ and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)ethanol
PubChem CID5142487
Molecular FormulaC8H12NO+
Molecular Weight138.19 g/mol
Exact Mass138.09
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)ethanol
SMILESCc1ccc[n+](CCO)c1
InChIInChI=1S/C8H12NO/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3/q+1
InChIKeyIVTPOCWYJBIPAJ-UHFFFAOYSA-N
XLogP0.27
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)ethanol?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)ethanol (CID 5142487) is 2-(3-methylpyridin-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)ethanol is Cc1ccc[n+](CCO)c1.
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)ethanol?
The InChIKey is IVTPOCWYJBIPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3/q+1.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)ethanol?
2-(3-methylpyridin-1-ium-1-yl)ethanol has a molecular weight of 138.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)ethanol is sourced from PubChem (CID 5142487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).