1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide

C15H15BrClNO — CID 2847689

IUPAC1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide
SMILESCc1cc[n+](C(C)C(=O)c2ccc(Cl)cc2)cc1.[Br-]
InChIInChI=1S/C15H15ClNO.BrH/c1-11-7-9-17(10-8-11)12(2)15(18)13-3-5-14(16)6-4-13;/h3-10,12H,1-2H3;1H/q+1;/p-1
InChIKeyOLVXLCIDUPCSSP-UHFFFAOYSA-M
MW340.65 g/mol
LogP0.38
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide

1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide (PubChem CID 2847689) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide
PubChem CID2847689
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide
SMILESCc1cc[n+](C(C)C(=O)c2ccc(Cl)cc2)cc1.[Br-]
InChIInChI=1S/C15H15ClNO.BrH/c1-11-7-9-17(10-8-11)12(2)15(18)13-3-5-14(16)6-4-13;/h3-10,12H,1-2H3;1H/q+1;/p-1
InChIKeyOLVXLCIDUPCSSP-UHFFFAOYSA-M
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide (CID 2847689) is 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide is Cc1cc[n+](C(C)C(=O)c2ccc(Cl)cc2)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide?
The InChIKey is OLVXLCIDUPCSSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15ClNO.BrH/c1-11-7-9-17(10-8-11)12(2)15(18)13-3-5-14(16)6-4-13;/h3-10,12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide?
1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide has a molecular weight of 340.65 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)propan-1-one bromide is sourced from PubChem (CID 2847689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).