1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone

C11H14NO3+ — CID 58330708

IUPAC1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO
InChIInChI=1S/C11H14NO3/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13/h3-5,13H,6-7H2,1-2H3/q+1
InChIKeyFHQDHQORZVTTGD-UHFFFAOYSA-N
MW208.24 g/mol
LogP0.37
Rot. Bonds4

About 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone

1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone (PubChem CID 58330708) has the molecular formula C11H14NO3+ and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone
PubChem CID58330708
Molecular FormulaC11H14NO3+
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO
InChIInChI=1S/C11H14NO3/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13/h3-5,13H,6-7H2,1-2H3/q+1
InChIKeyFHQDHQORZVTTGD-UHFFFAOYSA-N
XLogP0.37
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone?
The IUPAC name of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone (CID 58330708) is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone.
What is the SMILES notation for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone?
The canonical SMILES for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone is CC(=O)c1cccc(C(C)=O)[n+]1CCO.
What is the InChIKey of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone?
The InChIKey is FHQDHQORZVTTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO3/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13/h3-5,13H,6-7H2,1-2H3/q+1.
What are the key properties of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone?
1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone has a molecular weight of 208.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone is sourced from PubChem (CID 58330708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).