2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide

C14H18INO4 — CID 166832268

IUPAC2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide
SMILESO=C(I)CC1CCC/C=C\C(ON2C(=O)CCC2=O)C1
InChIInChI=1S/C14H18INO4/c15-12(17)9-10-4-2-1-3-5-11(8-10)20-16-13(18)6-7-14(16)19/h3,5,10-11H,1-2,4,6-9H2/b5-3-
InChIKeyAGPIAGUKFRXTNK-HYXAFXHYSA-N
MW391.21 g/mol
LogP2.53
Rot. Bonds4

About 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide

2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide (PubChem CID 166832268) has the molecular formula C14H18INO4 and a molecular weight of 391.21 g/mol. Its IUPAC name is 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide.

Molecular Properties

Compound Name2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide
PubChem CID166832268
Molecular FormulaC14H18INO4
Molecular Weight391.21 g/mol
Exact Mass391.03
IUPAC Name2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide
SMILESO=C(I)CC1CCC/C=C\C(ON2C(=O)CCC2=O)C1
InChIInChI=1S/C14H18INO4/c15-12(17)9-10-4-2-1-3-5-11(8-10)20-16-13(18)6-7-14(16)19/h3,5,10-11H,1-2,4,6-9H2/b5-3-
InChIKeyAGPIAGUKFRXTNK-HYXAFXHYSA-N
XLogP2.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide?
The IUPAC name of 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide (CID 166832268) is 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide.
What is the SMILES notation for 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide?
The canonical SMILES for 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide is O=C(I)CC1CCC/C=C\C(ON2C(=O)CCC2=O)C1.
What is the InChIKey of 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide?
The InChIKey is AGPIAGUKFRXTNK-HYXAFXHYSA-N. The full InChI is InChI=1S/C14H18INO4/c15-12(17)9-10-4-2-1-3-5-11(8-10)20-16-13(18)6-7-14(16)19/h3,5,10-11H,1-2,4,6-9H2/b5-3-.
What are the key properties of 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide?
2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide has a molecular weight of 391.21 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-3-(2,5-dioxopyrrolidin-1-yl)oxycyclooct-4-en-1-yl]acetyl iodide is sourced from PubChem (CID 166832268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).