1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

C13H11BrCl2N2O — CID 2881236

IUPAC1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1.[Br-]
InChIInChI=1S/C13H11Cl2N2O.BrH/c1-2-16-5-6-17(9-16)8-13(18)10-3-4-11(14)12(15)7-10;/h2-7,9H,1,8H2;1H/q+1;/p-1
InChIKeyZXKBWJGBTNGDHP-UHFFFAOYSA-M
MW362.05 g/mol
LogP0.07
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (PubChem CID 2881236) has the molecular formula C13H11BrCl2N2O and a molecular weight of 362.05 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
PubChem CID2881236
Molecular FormulaC13H11BrCl2N2O
Molecular Weight362.05 g/mol
Exact Mass359.94
IUPAC Name1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1.[Br-]
InChIInChI=1S/C13H11Cl2N2O.BrH/c1-2-16-5-6-17(9-16)8-13(18)10-3-4-11(14)12(15)7-10;/h2-7,9H,1,8H2;1H/q+1;/p-1
InChIKeyZXKBWJGBTNGDHP-UHFFFAOYSA-M
XLogP0.07
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.05
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (CID 2881236) is 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is C=Cn1cc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1.[Br-].
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The InChIKey is ZXKBWJGBTNGDHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11Cl2N2O.BrH/c1-2-16-5-6-17(9-16)8-13(18)10-3-4-11(14)12(15)7-10;/h2-7,9H,1,8H2;1H/q+1;/p-1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide has a molecular weight of 362.05 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2881236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).