2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide

C14H13BrN2O3 — CID 14438047

IUPAC2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C14H13N2O3.BrH/c1-11-4-2-3-9-15(11)10-14(17)12-5-7-13(8-6-12)16(18)19;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyXGFXTUIWCLDTEK-UHFFFAOYSA-M
MW337.17 g/mol
LogP-0.92
Rot. Bonds4

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

2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide (PubChem CID 14438047) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide
PubChem CID14438047
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C14H13N2O3.BrH/c1-11-4-2-3-9-15(11)10-14(17)12-5-7-13(8-6-12)16(18)19;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyXGFXTUIWCLDTEK-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 ≤ 500337.17
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide?
The IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide (CID 14438047) is 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide is Cc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide?
The InChIKey is XGFXTUIWCLDTEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N2O3.BrH/c1-11-4-2-3-9-15(11)10-14(17)12-5-7-13(8-6-12)16(18)19;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide?
2-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide has a molecular weight of 337.17 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-(2-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide is sourced from PubChem (CID 14438047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).