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

C13H10ClN2O3+ — CID 54375316

IUPAC2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(C[n+]1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN2O3/c14-11-5-7-15(8-6-11)9-13(17)10-1-3-12(4-2-10)16(18)19/h1-8H,9H2/q+1
InChIKeyUWBRETQKZYTFLK-UHFFFAOYSA-N
MW277.69 g/mol
LogP2.42
Rot. Bonds4

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

2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 54375316) has the molecular formula C13H10ClN2O3+ and a molecular weight of 277.69 g/mol. Its IUPAC name is 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID54375316
Molecular FormulaC13H10ClN2O3+
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(C[n+]1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN2O3/c14-11-5-7-15(8-6-11)9-13(17)10-1-3-12(4-2-10)16(18)19/h1-8H,9H2/q+1
InChIKeyUWBRETQKZYTFLK-UHFFFAOYSA-N
XLogP2.42
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 10741517
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
CID 70381437
CID 70381437

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (CID 54375316) is 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is O=C(C[n+]1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is UWBRETQKZYTFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN2O3/c14-11-5-7-15(8-6-11)9-13(17)10-1-3-12(4-2-10)16(18)19/h1-8H,9H2/q+1.
What are the key properties of 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 277.69 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 54375316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).