2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone

C20H15N2O4+ — CID 3667986

IUPAC2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N2O4/c23-19(15-6-8-18(9-7-15)22(25)26)14-21-12-10-17(11-13-21)20(24)16-4-2-1-3-5-16/h1-13H,14H2/q+1
InChIKeyOWCFVQYLAVBFMP-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.00
Rot. Bonds6

About 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone

2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 3667986) has the molecular formula C20H15N2O4+ and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID3667986
Molecular FormulaC20H15N2O4+
Molecular Weight347.35 g/mol
Exact Mass347.10
IUPAC Name2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N2O4/c23-19(15-6-8-18(9-7-15)22(25)26)14-21-12-10-17(11-13-21)20(24)16-4-2-1-3-5-16/h1-13H,14H2/q+1
InChIKeyOWCFVQYLAVBFMP-UHFFFAOYSA-N
XLogP3.00
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (CID 3667986) is 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is OWCFVQYLAVBFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O4/c23-19(15-6-8-18(9-7-15)22(25)26)14-21-12-10-17(11-13-21)20(24)16-4-2-1-3-5-16/h1-13H,14H2/q+1.
What are the key properties of 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 347.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3667986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).