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

C11H14BrNO3 — CID 67132320

IUPAC1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.[Br-]
InChIInChI=1S/C11H14NO3.BrH/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
InChIKeyVTNSEKQSQSGONW-UHFFFAOYSA-M
MW288.14 g/mol
LogP-2.62
Rot. Bonds4

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

1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide (PubChem CID 67132320) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide.

Molecular Properties

Compound Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide
PubChem CID67132320
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.[Br-]
InChIInChI=1S/C11H14NO3.BrH/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
InChIKeyVTNSEKQSQSGONW-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 ≤ 500288.14
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 bromide?
The IUPAC name of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide (CID 67132320) is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide.
What is the SMILES notation for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide?
The canonical SMILES for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide is CC(=O)c1cccc(C(C)=O)[n+]1CCO.[Br-].
What is the InChIKey of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide?
The InChIKey is VTNSEKQSQSGONW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NO3.BrH/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 bromide?
1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone bromide has a molecular weight of 288.14 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 bromide is sourced from PubChem (CID 67132320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).