2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride

C14H13ClN2O3 — CID 88819602

IUPAC2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
SMILESCc1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIInChI=1S/C14H13N2O3.ClH/c1-11-3-2-8-15(9-11)10-14(17)12-4-6-13(7-5-12)16(18)19;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyAHKZCHIVTZGHJL-UHFFFAOYSA-M
MW292.72 g/mol
LogP-0.92
Rot. Bonds4

About 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride

2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride (PubChem CID 88819602) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
PubChem CID88819602
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
SMILESCc1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIInChI=1S/C14H13N2O3.ClH/c1-11-3-2-8-15(9-11)10-14(17)12-4-6-13(7-5-12)16(18)19;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyAHKZCHIVTZGHJL-UHFFFAOYSA-M
XLogP-0.92
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 5-0.92
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-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
1-ethyl-3-methylpyridin-1-ium acetate
CID 171570517
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
CID 102575515
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride (CID 88819602) is 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride is Cc1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1.[Cl-].
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
The InChIKey is AHKZCHIVTZGHJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N2O3.ClH/c1-11-3-2-8-15(9-11)10-14(17)12-4-6-13(7-5-12)16(18)19;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride has a molecular weight of 292.72 g/mol, XLogP of -0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride is sourced from PubChem (CID 88819602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).