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

C8H10NO+ — CID 3286882

IUPAC1-(1-methylpyridin-1-ium-4-yl)ethanone
SMILESCC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C8H10NO/c1-7(10)8-3-5-9(2)6-4-8/h3-6H,1-2H3/q+1
InChIKeyFDKGIXCUGKPNRB-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.71
Rot. Bonds1

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

1-(1-methylpyridin-1-ium-4-yl)ethanone (PubChem CID 3286882) has the molecular formula C8H10NO+ and a molecular weight of 136.17 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-4-yl)ethanone
PubChem CID3286882
Molecular FormulaC8H10NO+
Molecular Weight136.17 g/mol
Exact Mass136.08
IUPAC Name1-(1-methylpyridin-1-ium-4-yl)ethanone
SMILESCC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C8H10NO/c1-7(10)8-3-5-9(2)6-4-8/h3-6H,1-2H3/q+1
InChIKeyFDKGIXCUGKPNRB-UHFFFAOYSA-N
XLogP0.71
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
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 1-(1-methylpyridin-1-ium-4-yl)ethanone?
The IUPAC name of 1-(1-methylpyridin-1-ium-4-yl)ethanone (CID 3286882) is 1-(1-methylpyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 1-(1-methylpyridin-1-ium-4-yl)ethanone is CC(=O)c1cc[n+](C)cc1.
What is the InChIKey of 1-(1-methylpyridin-1-ium-4-yl)ethanone?
The InChIKey is FDKGIXCUGKPNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO/c1-7(10)8-3-5-9(2)6-4-8/h3-6H,1-2H3/q+1.
What are the key properties of 1-(1-methylpyridin-1-ium-4-yl)ethanone?
1-(1-methylpyridin-1-ium-4-yl)ethanone has a molecular weight of 136.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 3286882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).