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

C8H10NO2+ — CID 20715116

IUPAC(1-methylpyridin-1-ium-4-yl) acetate
SMILESCC(=O)Oc1cc[n+](C)cc1
InChIInChI=1S/C8H10NO2/c1-7(10)11-8-3-5-9(2)6-4-8/h3-6H,1-2H3/q+1
InChIKeyRZNKAQMTBPQYGD-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.44
Rot. Bonds1

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

(1-methylpyridin-1-ium-4-yl) acetate (PubChem CID 20715116) has the molecular formula C8H10NO2+ and a molecular weight of 152.17 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-4-yl) acetate.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-4-yl) acetate
PubChem CID20715116
Molecular FormulaC8H10NO2+
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Name(1-methylpyridin-1-ium-4-yl) acetate
SMILESCC(=O)Oc1cc[n+](C)cc1
InChIInChI=1S/C8H10NO2/c1-7(10)11-8-3-5-9(2)6-4-8/h3-6H,1-2H3/q+1
InChIKeyRZNKAQMTBPQYGD-UHFFFAOYSA-N
XLogP0.44
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-methylpyridin-1-ium-4-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-4-yl) acetate?
The IUPAC name of (1-methylpyridin-1-ium-4-yl) acetate (CID 20715116) is (1-methylpyridin-1-ium-4-yl) acetate.
What is the SMILES notation for (1-methylpyridin-1-ium-4-yl) acetate?
The canonical SMILES for (1-methylpyridin-1-ium-4-yl) acetate is CC(=O)Oc1cc[n+](C)cc1.
What is the InChIKey of (1-methylpyridin-1-ium-4-yl) acetate?
The InChIKey is RZNKAQMTBPQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO2/c1-7(10)11-8-3-5-9(2)6-4-8/h3-6H,1-2H3/q+1.
What are the key properties of (1-methylpyridin-1-ium-4-yl) acetate?
(1-methylpyridin-1-ium-4-yl) acetate has a molecular weight of 152.17 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-4-yl) acetate is sourced from PubChem (CID 20715116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).