1-methylpyridin-1-ium acetate

C8H11NO2 — CID 23447288

IUPAC1-methylpyridin-1-ium acetate
SMILESCC(=O)[O-].C[n+]1ccccc1
InChIInChI=1S/C6H8N.C2H4O2/c1-7-5-3-2-4-6-7;1-2(3)4/h2-6H,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLMKUDAHQVXSELX-UHFFFAOYSA-M
MW153.18 g/mol
LogP-0.73
Rot. Bonds

About 1-methylpyridin-1-ium acetate

1-methylpyridin-1-ium acetate (PubChem CID 23447288) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-methylpyridin-1-ium acetate.

Molecular Properties

Compound Name1-methylpyridin-1-ium acetate
PubChem CID23447288
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-methylpyridin-1-ium acetate
SMILESCC(=O)[O-].C[n+]1ccccc1
InChIInChI=1S/C6H8N.C2H4O2/c1-7-5-3-2-4-6-7;1-2(3)4/h2-6H,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyLMKUDAHQVXSELX-UHFFFAOYSA-M
XLogP-0.73
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.73
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 1-methylpyridin-1-ium acetate?
The IUPAC name of 1-methylpyridin-1-ium acetate (CID 23447288) is 1-methylpyridin-1-ium acetate.
What is the SMILES notation for 1-methylpyridin-1-ium acetate?
The canonical SMILES for 1-methylpyridin-1-ium acetate is CC(=O)[O-].C[n+]1ccccc1.
What is the InChIKey of 1-methylpyridin-1-ium acetate?
The InChIKey is LMKUDAHQVXSELX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N.C2H4O2/c1-7-5-3-2-4-6-7;1-2(3)4/h2-6H,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-methylpyridin-1-ium acetate?
1-methylpyridin-1-ium acetate has a molecular weight of 153.18 g/mol, XLogP of -0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium acetate is sourced from PubChem (CID 23447288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).