1-phenylpyridin-1-ium acetate

C13H13NO2 — CID 139243497

IUPAC1-phenylpyridin-1-ium acetate
SMILESCC(=O)[O-].c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C11H10N.C2H4O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2(3)4/h1-10H;1H3,(H,3,4)/q+1;/p-1
InChIKeyNIHQTVWEHZPVAV-UHFFFAOYSA-M
MW215.25 g/mol
LogP0.72
Rot. Bonds1

About 1-phenylpyridin-1-ium acetate

1-phenylpyridin-1-ium acetate (PubChem CID 139243497) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-phenylpyridin-1-ium acetate.

Molecular Properties

Compound Name1-phenylpyridin-1-ium acetate
PubChem CID139243497
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-phenylpyridin-1-ium acetate
SMILESCC(=O)[O-].c1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C11H10N.C2H4O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2(3)4/h1-10H;1H3,(H,3,4)/q+1;/p-1
InChIKeyNIHQTVWEHZPVAV-UHFFFAOYSA-M
XLogP0.72
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.72
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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Related Compounds

1-phenylpyridin-1-ium hydroxide
CID 67296356
1-phenylpyridin-1-ium perchlorate
CID 44786302
4-pyridin-1-ium-1-ylbenzoic acid bromide
CID 174822860
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
azane;phenylmercury(1+);acetate
CID 90478884
ethane;bis(1-methylpyridin-1-ium);acetate
CID 159228977
1-(3-phenylphenyl)pyridin-1-ium
CID 150902257
silver;benzene;acetate
CID 174986985
methylmercury(1+);phenylmercury(1+);acetate;chloride
CID 67854613
palladium(2+);triphenylphosphane;diacetate
CID 11554889
copper(1+);tris(triphenylphosphane);acetate
CID 56954258
copper(1+);bis(triphenylphosphane);acetate
CID 175797724

Frequently Asked Questions

What is the IUPAC name of 1-phenylpyridin-1-ium acetate?
The IUPAC name of 1-phenylpyridin-1-ium acetate (CID 139243497) is 1-phenylpyridin-1-ium acetate.
What is the SMILES notation for 1-phenylpyridin-1-ium acetate?
The canonical SMILES for 1-phenylpyridin-1-ium acetate is CC(=O)[O-].c1ccc(-[n+]2ccccc2)cc1.
What is the InChIKey of 1-phenylpyridin-1-ium acetate?
The InChIKey is NIHQTVWEHZPVAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N.C2H4O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2(3)4/h1-10H;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-phenylpyridin-1-ium acetate?
1-phenylpyridin-1-ium acetate has a molecular weight of 215.25 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyridin-1-ium acetate is sourced from PubChem (CID 139243497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).