1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide

C11H17BrN2O — CID 2881597

IUPAC1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESC=Cn1cc[n+](CC(=O)C(C)(C)C)c1.[Br-]
InChIInChI=1S/C11H17N2O.BrH/c1-5-12-6-7-13(9-12)8-10(14)11(2,3)4;/h5-7,9H,1,8H2,2-4H3;1H/q+1;/p-1
InChIKeyIDQDARGFEUYEFY-UHFFFAOYSA-M
MW273.17 g/mol
LogP-1.50
Rot. Bonds3

About 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide

1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide (PubChem CID 2881597) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide.

Molecular Properties

Compound Name1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
PubChem CID2881597
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
SMILESC=Cn1cc[n+](CC(=O)C(C)(C)C)c1.[Br-]
InChIInChI=1S/C11H17N2O.BrH/c1-5-12-6-7-13(9-12)8-10(14)11(2,3)4;/h5-7,9H,1,8H2,2-4H3;1H/q+1;/p-1
InChIKeyIDQDARGFEUYEFY-UHFFFAOYSA-M
XLogP-1.50
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 5-1.50
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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Related Compounds

1-(1-Methyl-1H-imidazol-2-yl)ethan-1-one
CID 14339671
1-(1H-Imidazol-1-yl)-2,2-dimethyl-1-propanone
CID 545333
3-hexadecyl-1-(2-oxopropyl)-1H-imidazol-3-ium bromide
CID 16187389
1-Butyl-3-methylimidazolium Acetate
CID 15953398
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
1-(1-methyl-1H-imidazol-2-yl)propan-1-one
CID 60660029
3-methyl-1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758001
1-(1-methyl-1H-imidazol-2-yl)propan-2-one
CID 60758006
1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758008
4,4-Dimethyl-1-(1-methylimidazol-2-yl)pentan-1-one
CID 10512030
1-(1H-Imidazol-1-yl)-3,3-dimethylbutan-2-one
CID 12769453
1-{4-[2-(1-Imidazolyl)ethyl]-1-piperazinyl}-3,3-dimethyl-1-butanone
CID 71788571

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The IUPAC name of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide (CID 2881597) is 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide.
What is the SMILES notation for 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The canonical SMILES for 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide is C=Cn1cc[n+](CC(=O)C(C)(C)C)c1.[Br-].
What is the InChIKey of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
The InChIKey is IDQDARGFEUYEFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2O.BrH/c1-5-12-6-7-13(9-12)8-10(14)11(2,3)4;/h5-7,9H,1,8H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide?
1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide has a molecular weight of 273.17 g/mol, XLogP of -1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide is sourced from PubChem (CID 2881597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).