1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

C11H10Br2N2OS — CID 23724184

IUPAC1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(Br)s2)c1.[Br-]
InChIInChI=1S/C11H10BrN2OS.BrH/c1-2-13-5-6-14(8-13)7-9(15)10-3-4-11(12)16-10;/h2-6,8H,1,7H2;1H/q+1;/p-1
InChIKeyPIYQLSGFFCAJCI-UHFFFAOYSA-M
MW378.09 g/mol
LogP-0.41
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (PubChem CID 23724184) has the molecular formula C11H10Br2N2OS and a molecular weight of 378.09 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
PubChem CID23724184
Molecular FormulaC11H10Br2N2OS
Molecular Weight378.09 g/mol
Exact Mass375.89
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(Br)s2)c1.[Br-]
InChIInChI=1S/C11H10BrN2OS.BrH/c1-2-13-5-6-14(8-13)7-9(15)10-3-4-11(12)16-10;/h2-6,8H,1,7H2;1H/q+1;/p-1
InChIKeyPIYQLSGFFCAJCI-UHFFFAOYSA-M
XLogP-0.41
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 5-0.41
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

4,5-dibromo-N-[3-(1H-imidazol-1-yl)propyl]thiophene-2-carboxamide
CID 4834145
1-methyl-3-(2-oxo-2-(thiophen-2-yl)ethyl)-1H-imidazol-3-ium bromide
CID 23724264
3-[2-oxo-2-(2-thienyl)ethyl]-1-vinyl-1H-imidazol-3-ium bromide
CID 2881449
5-bromo-N-(3-imidazol-1-ylpropyl)thiophene-2-carboxamide
CID 2971078
1-methyl-2-(thiophene-2-carbonyl)-1H-imidazole
CID 4621483
1-(5-Bromo-2-thienyl)-3-imidazol-1-yl-2-(imidazol-1-ylmethyl)propan-1-one
CID 44437551
1-methyl-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1H-imidazol-3-ium
CID 1577700
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-ethenyl-1H-imidazol-3-ium
CID 1597966
1-ethenyl-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1H-imidazol-3-ium
CID 1611440
2-Methyl-1,3-bis[2-oxo-2-(2-thienyl)ethyl]-3h-imidazol-1-ium iodide
CID 129752621
4,5-dibromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylthiophene-2-carboxamide
CID 38341672
(1-Ethylimidazol-2-yl)-(3-fluorothiophen-2-yl)methanone
CID 130594368

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (CID 23724184) is 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is C=Cn1cc[n+](CC(=O)c2ccc(Br)s2)c1.[Br-].
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The InChIKey is PIYQLSGFFCAJCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10BrN2OS.BrH/c1-2-13-5-6-14(8-13)7-9(15)10-3-4-11(12)16-10;/h2-6,8H,1,7H2;1H/q+1;/p-1.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide has a molecular weight of 378.09 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 23724184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).