(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate

C13H11I2NO5 — CID 644204

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILESO=C(CCc1cc(I)c(O)c(I)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H11I2NO5/c14-8-5-7(6-9(15)13(8)20)1-4-12(19)21-16-10(17)2-3-11(16)18/h5-6,20H,1-4H2
InChIKeyOTOULVUAHYHGAG-UHFFFAOYSA-N
MW515.04 g/mol
LogP2.14
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate (PubChem CID 644204) has the molecular formula C13H11I2NO5 and a molecular weight of 515.04 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate
PubChem CID644204
Molecular FormulaC13H11I2NO5
Molecular Weight515.04 g/mol
Exact Mass514.87
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILESO=C(CCc1cc(I)c(O)c(I)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H11I2NO5/c14-8-5-7(6-9(15)13(8)20)1-4-12(19)21-16-10(17)2-3-11(16)18/h5-6,20H,1-4H2
InChIKeyOTOULVUAHYHGAG-UHFFFAOYSA-N
XLogP2.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Succinimidyl 3-(4-hydroxyphenyl)propionate
CID 99557
Bolton-hunter reagent
CID 123813
Trans-1-hydroxy-3-(4-hydroxyphenyl)-4-isobutylpyrrolidine-2,5-dione
CID 25067896
(3R,4S)-1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrolidine-2,5-dione
CID 67049082
sulphosuccinimidyl-3-(4-hydroxyphenyl)propionate sodium salt
CID 44120024
(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)(4-hydroxyphenyl)acetic acid
CID 3018786
N-Succinimidyl 3-(3-hydroxy-5-iodophenyl)propionate
CID 127077
Sulfosuccinimidyl-3-(4-hydroxyphenyl)propionate
CID 129260
N-Succinimidyl 4-hydroxy-3-iodobenzoate
CID 134022
2,5-Dioxopyrrolidin-1-yl 2-(4-((fluorosulfonyl)oxy)phenyl)acetate
CID 165111718
N-hydroxysuccinimidyl 3-(4'-hydroxy-(3',5'-125I)-diiodophenyl)propionate
CID 191550
(2,5-Dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 12850103

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate (CID 644204) is (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate is O=C(CCc1cc(I)c(O)c(I)c1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The InChIKey is OTOULVUAHYHGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11I2NO5/c14-8-5-7(6-9(15)13(8)20)1-4-12(19)21-16-10(17)2-3-11(16)18/h5-6,20H,1-4H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate has a molecular weight of 515.04 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3,5-diiodophenyl)propanoate is sourced from PubChem (CID 644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).