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

C14H15BrN2O — CID 2881558

IUPAC2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(C)cc2)c1.[Br-]
InChIInChI=1S/C14H15N2O.BrH/c1-3-15-8-9-16(11-15)10-14(17)13-6-4-12(2)5-7-13;/h3-9,11H,1,10H2,2H3;1H/q+1;/p-1
InChIKeyFHKSVMNWWPSNJO-UHFFFAOYSA-M
MW307.19 g/mol
LogP-0.93
Rot. Bonds4

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

2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide (PubChem CID 2881558) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
PubChem CID2881558
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(C)cc2)c1.[Br-]
InChIInChI=1S/C14H15N2O.BrH/c1-3-15-8-9-16(11-15)10-14(17)13-6-4-12(2)5-7-13;/h3-9,11H,1,10H2,2H3;1H/q+1;/p-1
InChIKeyFHKSVMNWWPSNJO-UHFFFAOYSA-M
XLogP-0.93
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 5-0.93
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 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide (CID 2881558) is 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide is C=Cn1cc[n+](CC(=O)c2ccc(C)cc2)c1.[Br-].
What is the InChIKey of 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The InChIKey is FHKSVMNWWPSNJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N2O.BrH/c1-3-15-8-9-16(11-15)10-14(17)13-6-4-12(2)5-7-13;/h3-9,11H,1,10H2,2H3;1H/q+1;/p-1.
What are the key properties of 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide has a molecular weight of 307.19 g/mol, XLogP of -0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 2881558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).