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

C8H12BrNO — CID 13163135

IUPAC2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
SMILESCc1ccc[n+](CCO)c1.[Br-]
InChIInChI=1S/C8H12NO.BrH/c1-8-3-2-4-9(7-8)5-6-10;/h2-4,7,10H,5-6H2,1H3;1H/q+1;/p-1
InChIKeyYDQHNGYNUBKEBL-UHFFFAOYSA-M
MW218.09 g/mol
LogP-2.72
Rot. Bonds2

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

2-(3-methylpyridin-1-ium-1-yl)ethanol bromide (PubChem CID 13163135) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)ethanol bromide.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
PubChem CID13163135
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
SMILESCc1ccc[n+](CCO)c1.[Br-]
InChIInChI=1S/C8H12NO.BrH/c1-8-3-2-4-9(7-8)5-6-10;/h2-4,7,10H,5-6H2,1H3;1H/q+1;/p-1
InChIKeyYDQHNGYNUBKEBL-UHFFFAOYSA-M
XLogP-2.72
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 5-2.72
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 bromide?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)ethanol bromide (CID 13163135) is 2-(3-methylpyridin-1-ium-1-yl)ethanol bromide.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)ethanol bromide?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)ethanol bromide is Cc1ccc[n+](CCO)c1.[Br-].
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)ethanol bromide?
The InChIKey is YDQHNGYNUBKEBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12NO.BrH/c1-8-3-2-4-9(7-8)5-6-10;/h2-4,7,10H,5-6H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)ethanol bromide?
2-(3-methylpyridin-1-ium-1-yl)ethanol bromide has a molecular weight of 218.09 g/mol, XLogP of -2.72, 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 bromide is sourced from PubChem (CID 13163135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).