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

C11H13IN2O — CID 44567457

IUPAC2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccco1.[I-]
InChIInChI=1S/C11H13N2O.HI/c1-12-7-8-13(2)11(12)6-5-10-4-3-9-14-10;/h3-9H,1-2H3;1H/q+1;/p-1/b6-5+;
InChIKeyAWSOPWPXQJJVBQ-IPZCTEOASA-M
MW316.14 g/mol
LogP-1.38
Rot. Bonds2

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

2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide (PubChem CID 44567457) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide.

Molecular Properties

Compound Name2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide
PubChem CID44567457
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide
SMILESCn1cc[n+](C)c1/C=C/c1ccco1.[I-]
InChIInChI=1S/C11H13N2O.HI/c1-12-7-8-13(2)11(12)6-5-10-4-3-9-14-10;/h3-9H,1-2H3;1H/q+1;/p-1/b6-5+;
InChIKeyAWSOPWPXQJJVBQ-IPZCTEOASA-M
XLogP-1.38
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 5-1.38
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-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The IUPAC name of 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide (CID 44567457) is 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide.
What is the SMILES notation for 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The canonical SMILES for 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide is Cn1cc[n+](C)c1/C=C/c1ccco1.[I-].
What is the InChIKey of 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
The InChIKey is AWSOPWPXQJJVBQ-IPZCTEOASA-M. The full InChI is InChI=1S/C11H13N2O.HI/c1-12-7-8-13(2)11(12)6-5-10-4-3-9-14-10;/h3-9H,1-2H3;1H/q+1;/p-1/b6-5+;.
What are the key properties of 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide?
2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide has a molecular weight of 316.14 g/mol, XLogP of -1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(furan-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium iodide is sourced from PubChem (CID 44567457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).