1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide

C15H15Br2NO — CID 2841483

IUPAC1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-]
InChIInChI=1S/C15H15BrNO.BrH/c1-11-4-3-9-17(12(11)2)10-15(18)13-5-7-14(16)8-6-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyDCOJCPQZWMVZLV-UHFFFAOYSA-M
MW385.10 g/mol
LogP0.24
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide

1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 2841483) has the molecular formula C15H15Br2NO and a molecular weight of 385.10 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID2841483
Molecular FormulaC15H15Br2NO
Molecular Weight385.10 g/mol
Exact Mass382.95
IUPAC Name1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-]
InChIInChI=1S/C15H15BrNO.BrH/c1-11-4-3-9-17(12(11)2)10-15(18)13-5-7-14(16)8-6-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyDCOJCPQZWMVZLV-UHFFFAOYSA-M
XLogP0.24
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.10
LogP ≤ 50.24
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-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide (CID 2841483) is 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide is Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1C.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is DCOJCPQZWMVZLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15BrNO.BrH/c1-11-4-3-9-17(12(11)2)10-15(18)13-5-7-14(16)8-6-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide?
1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 385.10 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2841483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).