2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide

C15H15BrClNO — CID 134869120

IUPAC2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccc(C)cc2Cl)cc1.[Br-]
InChIInChI=1S/C15H15ClNO.BrH/c1-11-3-5-13(6-4-11)14(18)10-17-8-7-12(2)9-15(17)16;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyACIILWDEAHXBOC-UHFFFAOYSA-M
MW340.65 g/mol
LogP0.13
Rot. Bonds3

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

2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide (PubChem CID 134869120) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
PubChem CID134869120
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccc(C)cc2Cl)cc1.[Br-]
InChIInChI=1S/C15H15ClNO.BrH/c1-11-3-5-13(6-4-11)14(18)10-17-8-7-12(2)9-15(17)16;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyACIILWDEAHXBOC-UHFFFAOYSA-M
XLogP0.13
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Benzoylpyridine
CID 26731
Phenyl-3-pyridinylmethanone
CID 21540
2-Benzoylpyridine
CID 7038
(4-Fluorophenyl)(pyridin-4-yl)methanone
CID 7023019
4-(4'-Chlorobenzoyl)pyridine
CID 98503
N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium
CID 9975463
2-Phenyl-1-(pyridin-2-yl)ethan-1-one
CID 256073
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
3-(2-Chlorophenyl)-1-(3-pyridinyl)-2-propen-1-one
CID 5721263
3-(4-Chlorophenyl)-1-(3-pyridinyl)-2-propen-1-one
CID 5997879
1-(4-Chlorophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 615549

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide (CID 134869120) is 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)C[n+]2ccc(C)cc2Cl)cc1.[Br-].
What is the InChIKey of 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The InChIKey is ACIILWDEAHXBOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15ClNO.BrH/c1-11-3-5-13(6-4-11)14(18)10-17-8-7-12(2)9-15(17)16;/h3-9H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide has a molecular weight of 340.65 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylpyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 134869120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).