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

C17H16ClIN2O — CID 44567230

IUPAC2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccccc2Cl)o1.[I-]
InChIInChI=1S/C17H16ClN2O.HI/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;1H/q+1;/p-1/b10-8+;
InChIKeyCHDJZMWICNNCTI-VRTOBVRTSA-M
MW426.69 g/mol
LogP0.94
Rot. Bonds3

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

2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide (PubChem CID 44567230) has the molecular formula C17H16ClIN2O and a molecular weight of 426.69 g/mol. Its IUPAC name is 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
PubChem CID44567230
Molecular FormulaC17H16ClIN2O
Molecular Weight426.69 g/mol
Exact Mass426.00
IUPAC Name2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccc(-c2ccccc2Cl)o1.[I-]
InChIInChI=1S/C17H16ClN2O.HI/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;1H/q+1;/p-1/b10-8+;
InChIKeyCHDJZMWICNNCTI-VRTOBVRTSA-M
XLogP0.94
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The IUPAC name of 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide (CID 44567230) is 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The canonical SMILES for 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide is Cn1cc[n+](C)c1/C=C/c1ccc(-c2ccccc2Cl)o1.[I-].
What is the InChIKey of 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The InChIKey is CHDJZMWICNNCTI-VRTOBVRTSA-M. The full InChI is InChI=1S/C17H16ClN2O.HI/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;1H/q+1;/p-1/b10-8+;.
What are the key properties of 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide?
2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide has a molecular weight of 426.69 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(2-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide is sourced from PubChem (CID 44567230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).