2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium

C17H16ClN2O+ — CID 75072348

IUPAC2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1C=Cc1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C17H16ClN2O/c1-19-11-12-20(2)17(19)10-8-13-7-9-16(21-13)14-5-3-4-6-15(14)18/h3-12H,1-2H3/q+1
InChIKeyYJUINIRWLLUPKA-UHFFFAOYSA-N
MW299.78 g/mol
LogP3.93
Rot. Bonds3

About 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium

2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium (PubChem CID 75072348) has the molecular formula C17H16ClN2O+ and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Name2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
PubChem CID75072348
Molecular FormulaC17H16ClN2O+
Molecular Weight299.78 g/mol
Exact Mass299.09
IUPAC Name2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1C=Cc1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C17H16ClN2O/c1-19-11-12-20(2)17(19)10-8-13-7-9-16(21-13)14-5-3-4-6-15(14)18/h3-12H,1-2H3/q+1
InChIKeyYJUINIRWLLUPKA-UHFFFAOYSA-N
XLogP3.93
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.93
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-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
The IUPAC name of 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium (CID 75072348) is 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium.
What is the SMILES notation for 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
The canonical SMILES for 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium is Cn1cc[n+](C)c1C=Cc1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
The InChIKey is YJUINIRWLLUPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN2O/c1-19-11-12-20(2)17(19)10-8-13-7-9-16(21-13)14-5-3-4-6-15(14)18/h3-12H,1-2H3/q+1.
What are the key properties of 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium?
2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium has a molecular weight of 299.78 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 75072348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).