methyl 2-(4-methylpyridin-1-ium-1-yl)acetate

C9H12NO2+ — CID 3097456

IUPACmethyl 2-(4-methylpyridin-1-ium-1-yl)acetate
SMILESCOC(=O)C[n+]1ccc(C)cc1
InChIInChI=1S/C9H12NO2/c1-8-3-5-10(6-4-8)7-9(11)12-2/h3-6H,7H2,1-2H3/q+1
InChIKeyAMLVBNAMXUAJEM-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.46
Rot. Bonds2

About methyl 2-(4-methylpyridin-1-ium-1-yl)acetate

methyl 2-(4-methylpyridin-1-ium-1-yl)acetate (PubChem CID 3097456) has the molecular formula C9H12NO2+ and a molecular weight of 166.20 g/mol. Its IUPAC name is methyl 2-(4-methylpyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylpyridin-1-ium-1-yl)acetate
PubChem CID3097456
Molecular FormulaC9H12NO2+
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Namemethyl 2-(4-methylpyridin-1-ium-1-yl)acetate
SMILESCOC(=O)C[n+]1ccc(C)cc1
InChIInChI=1S/C9H12NO2/c1-8-3-5-10(6-4-8)7-9(11)12-2/h3-6H,7H2,1-2H3/q+1
InChIKeyAMLVBNAMXUAJEM-UHFFFAOYSA-N
XLogP0.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2-(4-methylpyridin-1-ium-1-yl)acetate?
The IUPAC name of methyl 2-(4-methylpyridin-1-ium-1-yl)acetate (CID 3097456) is methyl 2-(4-methylpyridin-1-ium-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-methylpyridin-1-ium-1-yl)acetate?
The canonical SMILES for methyl 2-(4-methylpyridin-1-ium-1-yl)acetate is COC(=O)C[n+]1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylpyridin-1-ium-1-yl)acetate?
The InChIKey is AMLVBNAMXUAJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2/c1-8-3-5-10(6-4-8)7-9(11)12-2/h3-6H,7H2,1-2H3/q+1.
What are the key properties of methyl 2-(4-methylpyridin-1-ium-1-yl)acetate?
methyl 2-(4-methylpyridin-1-ium-1-yl)acetate has a molecular weight of 166.20 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 3097456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).