2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium

C11H12BrN2O+ — CID 44567229

IUPAC2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1/C=C/c1ccc(Br)o1
InChIInChI=1S/C11H12BrN2O/c1-13-7-8-14(2)11(13)6-4-9-3-5-10(12)15-9/h3-8H,1-2H3/q+1/b6-4+
InChIKeyCMZRBVUTKBBMOO-GQCTYLIASA-N
MW268.13 g/mol
LogP2.38
Rot. Bonds2

About 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium

2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium (PubChem CID 44567229) has the molecular formula C11H12BrN2O+ and a molecular weight of 268.13 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium
PubChem CID44567229
Molecular FormulaC11H12BrN2O+
Molecular Weight268.13 g/mol
Exact Mass267.01
IUPAC Name2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1/C=C/c1ccc(Br)o1
InChIInChI=1S/C11H12BrN2O/c1-13-7-8-14(2)11(13)6-4-9-3-5-10(12)15-9/h3-8H,1-2H3/q+1/b6-4+
InChIKeyCMZRBVUTKBBMOO-GQCTYLIASA-N
XLogP2.38
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 52.38
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-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium?
The IUPAC name of 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium (CID 44567229) is 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium.
What is the SMILES notation for 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium?
The canonical SMILES for 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium is Cn1cc[n+](C)c1/C=C/c1ccc(Br)o1.
What is the InChIKey of 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium?
The InChIKey is CMZRBVUTKBBMOO-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12BrN2O/c1-13-7-8-14(2)11(13)6-4-9-3-5-10(12)15-9/h3-8H,1-2H3/q+1/b6-4+.
What are the key properties of 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium?
2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium has a molecular weight of 268.13 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 44567229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).