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

C14H15BrN2O2 — CID 2881232

IUPAC2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(OC)cc2)c1.[Br-]
InChIInChI=1S/C14H15N2O2.BrH/c1-3-15-8-9-16(11-15)10-14(17)12-4-6-13(18-2)7-5-12;/h3-9,11H,1,10H2,2H3;1H/q+1;/p-1
InChIKeyXZHQOLHIJIHMTO-UHFFFAOYSA-M
MW323.19 g/mol
LogP-1.23
Rot. Bonds5

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

2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 2881232) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
PubChem CID2881232
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(OC)cc2)c1.[Br-]
InChIInChI=1S/C14H15N2O2.BrH/c1-3-15-8-9-16(11-15)10-14(17)12-4-6-13(18-2)7-5-12;/h3-9,11H,1,10H2,2H3;1H/q+1;/p-1
InChIKeyXZHQOLHIJIHMTO-UHFFFAOYSA-M
XLogP-1.23
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide (CID 2881232) is 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is C=Cn1cc[n+](CC(=O)c2ccc(OC)cc2)c1.[Br-].
What is the InChIKey of 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is XZHQOLHIJIHMTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N2O2.BrH/c1-3-15-8-9-16(11-15)10-14(17)12-4-6-13(18-2)7-5-12;/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-methoxyphenyl)ethanone bromide?
2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 323.19 g/mol, XLogP of -1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenylimidazol-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 2881232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).