(4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole

C9H11IN2 — CID 138534952

IUPAC(4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole
SMILESC=c1/c(=C\C=C(/C)I)ncn1C
InChIInChI=1S/C9H11IN2/c1-7(10)4-5-9-8(2)12(3)6-11-9/h4-6H,2H2,1,3H3/b7-4+,9-5+
InChIKeyCMIPWWSMOGHEBZ-XCIOYXGDSA-N
MW274.11 g/mol
LogP0.95
Rot. Bonds1

About (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole

(4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole (PubChem CID 138534952) has the molecular formula C9H11IN2 and a molecular weight of 274.11 g/mol. Its IUPAC name is (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole.

Molecular Properties

Compound Name(4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole
PubChem CID138534952
Molecular FormulaC9H11IN2
Molecular Weight274.11 g/mol
Exact Mass274.00
IUPAC Name(4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole
SMILESC=c1/c(=C\C=C(/C)I)ncn1C
InChIInChI=1S/C9H11IN2/c1-7(10)4-5-9-8(2)12(3)6-11-9/h4-6H,2H2,1,3H3/b7-4+,9-5+
InChIKeyCMIPWWSMOGHEBZ-XCIOYXGDSA-N
XLogP0.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole?
The IUPAC name of (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole (CID 138534952) is (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole.
What is the SMILES notation for (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole?
The canonical SMILES for (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole is C=c1/c(=C\C=C(/C)I)ncn1C.
What is the InChIKey of (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole?
The InChIKey is CMIPWWSMOGHEBZ-XCIOYXGDSA-N. The full InChI is InChI=1S/C9H11IN2/c1-7(10)4-5-9-8(2)12(3)6-11-9/h4-6H,2H2,1,3H3/b7-4+,9-5+.
What are the key properties of (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole?
(4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole has a molecular weight of 274.11 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-3-iodobut-2-enylidene]-1-methyl-5-methylideneimidazole is sourced from PubChem (CID 138534952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).