1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone

C15H14NO2+ — CID 852059

IUPAC1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone
SMILESCC(=O)c1ccc[n+](C(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H14NO2/c1-12(17)14-8-5-9-16(11-14)15(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3/q+1
InChIKeyQPVCBXIAZPENPC-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.06
Rot. Bonds3

About 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone

1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone (PubChem CID 852059) has the molecular formula C15H14NO2+ and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone
PubChem CID852059
Molecular FormulaC15H14NO2+
Molecular Weight240.28 g/mol
Exact Mass240.10
IUPAC Name1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone
SMILESCC(=O)c1ccc[n+](C(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H14NO2/c1-12(17)14-8-5-9-16(11-14)15(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3/q+1
InChIKeyQPVCBXIAZPENPC-UHFFFAOYSA-N
XLogP2.06
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-phenylethanone;phenylmethanamine
CID 174700909
benzene;1-phenylpropan-2-one
CID 21430852
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide
CID 11372071
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone?
The IUPAC name of 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone (CID 852059) is 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone is CC(=O)c1ccc[n+](C(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone?
The InChIKey is QPVCBXIAZPENPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO2/c1-12(17)14-8-5-9-16(11-14)15(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3/q+1.
What are the key properties of 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone?
1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone has a molecular weight of 240.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylpyridin-1-ium-1-yl)-2-phenylethanone is sourced from PubChem (CID 852059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).