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

C11H14ClNO3 — CID 67131126

IUPAC1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.[Cl-]
InChIInChI=1S/C11H14NO3.ClH/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;/h3-5,13H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyINQXJHJAGCZZTJ-UHFFFAOYSA-M
MW243.69 g/mol
LogP-2.62
Rot. Bonds4

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

1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride (PubChem CID 67131126) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride.

Molecular Properties

Compound Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride
PubChem CID67131126
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.[Cl-]
InChIInChI=1S/C11H14NO3.ClH/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;/h3-5,13H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyINQXJHJAGCZZTJ-UHFFFAOYSA-M
XLogP-2.62
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 5-2.62
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 chloride?
The IUPAC name of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride (CID 67131126) is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride.
What is the SMILES notation for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride?
The canonical SMILES for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride is CC(=O)c1cccc(C(C)=O)[n+]1CCO.[Cl-].
What is the InChIKey of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride?
The InChIKey is INQXJHJAGCZZTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NO3.ClH/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;/h3-5,13H,6-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride?
1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone chloride has a molecular weight of 243.69 g/mol, XLogP of -2.62, 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 chloride is sourced from PubChem (CID 67131126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).