2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

C11H11BrN2OS — CID 2881449

IUPAC2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2cccs2)c1.[Br-]
InChIInChI=1S/C11H11N2OS.BrH/c1-2-12-5-6-13(9-12)8-10(14)11-4-3-7-15-11;/h2-7,9H,1,8H2;1H/q+1;/p-1
InChIKeyBFEMLISUYLIBME-UHFFFAOYSA-M
MW299.19 g/mol
LogP-1.18
Rot. Bonds4

About 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 2881449) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
PubChem CID2881449
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2cccs2)c1.[Br-]
InChIInChI=1S/C11H11N2OS.BrH/c1-2-12-5-6-13(9-12)8-10(14)11-4-3-7-15-11;/h2-7,9H,1,8H2;1H/q+1;/p-1
InChIKeyBFEMLISUYLIBME-UHFFFAOYSA-M
XLogP-1.18
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 5-1.18
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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Related Compounds

3-(2-(5-bromothiophen-2-yl)-2-oxoethyl)-1-vinyl-1H-imidazol-3-ium bromide
CID 23724184
1-methyl-3-(2-oxo-2-(thiophen-2-yl)ethyl)-1H-imidazol-3-ium bromide
CID 23724264
2-(thiophene-2-carbonyl)-1H-imidazole
CID 2810569
N-[3-(1H-imidazol-1-yl)propyl]-5-methylthiophene-2-carboxamide
CID 13371091
N-[4-(1H-imidazol-1-yl)butyl]-2-thiophenecarboxamide
CID 13371093
1-methyl-2-(thiophene-2-carbonyl)-1H-imidazole
CID 4621483
N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide
CID 2842773
5-imidazol-1-yl-6,7-dihydro-5H-1-benzothiophen-4-one
CID 13573512
1-(1-Benzothiophen-2-yl)-2-imidazol-1-ylethanone
CID 13662735
1-(1-Benzothiophen-3-yl)-2-imidazol-1-ylethanone
CID 13662737
3-Imidazol-1-yl-2-(imidazol-1-ylmethyl)-1-(2-thienyl)propan-1-one
CID 44437550
[4-(1-Methyl-2-imidazolyl)-1-piperazinyl](2-thienyl)methanone
CID 25284838

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (CID 2881449) is 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide is C=Cn1cc[n+](CC(=O)c2cccs2)c1.[Br-].
What is the InChIKey of 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is BFEMLISUYLIBME-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N2OS.BrH/c1-2-12-5-6-13(9-12)8-10(14)11-4-3-7-15-11;/h2-7,9H,1,8H2;1H/q+1;/p-1.
What are the key properties of 2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
2-(3-ethenylimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 299.19 g/mol, XLogP of -1.18, 4 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-thiophen-2-ylethanone bromide is sourced from PubChem (CID 2881449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).