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

C13H12Br2N2O — CID 2881324

IUPAC1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(Br)cc2)c1.[Br-]
InChIInChI=1S/C13H12BrN2O.BrH/c1-2-15-7-8-16(10-15)9-13(17)11-3-5-12(14)6-4-11;/h2-8,10H,1,9H2;1H/q+1;/p-1
InChIKeyBRSRSEVEVPSIGY-UHFFFAOYSA-M
MW372.06 g/mol
LogP-0.47
Rot. Bonds4

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

1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (PubChem CID 2881324) has the molecular formula C13H12Br2N2O and a molecular weight of 372.06 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
PubChem CID2881324
Molecular FormulaC13H12Br2N2O
Molecular Weight372.06 g/mol
Exact Mass369.93
IUPAC Name1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(Br)cc2)c1.[Br-]
InChIInChI=1S/C13H12BrN2O.BrH/c1-2-15-7-8-16(10-15)9-13(17)11-3-5-12(14)6-4-11;/h2-8,10H,1,9H2;1H/q+1;/p-1
InChIKeyBRSRSEVEVPSIGY-UHFFFAOYSA-M
XLogP-0.47
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.06
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (CID 2881324) is 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is C=Cn1cc[n+](CC(=O)c2ccc(Br)cc2)c1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The InChIKey is BRSRSEVEVPSIGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12BrN2O.BrH/c1-2-15-7-8-16(10-15)9-13(17)11-3-5-12(14)6-4-11;/h2-8,10H,1,9H2;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide has a molecular weight of 372.06 g/mol, XLogP of -0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2881324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).