(2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid

C24H22I2N2O9 — CID 159043803

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid
SMILESO=C(Cc1ccc(I)cc1)ON1C(=O)CCC1=O.O=C(O)Cc1ccc(I)cc1.O=C1CCC(=O)N1O
InChIInChI=1S/C12H10INO4.C8H7IO2.C4H5NO3/c13-9-3-1-8(2-4-9)7-12(17)18-14-10(15)5-6-11(14)16;9-7-3-1-6(2-4-7)5-8(10)11;6-3-1-2-4(7)5(3)8/h1-4H,5-7H2;1-4H,5H2,(H,10,11);8H,1-2H2
InChIKeyJWKCZNBPVPMKDL-UHFFFAOYSA-N
MW736.25 g/mol
LogP2.88
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid

(2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid (PubChem CID 159043803) has the molecular formula C24H22I2N2O9 and a molecular weight of 736.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid
PubChem CID159043803
Molecular FormulaC24H22I2N2O9
Molecular Weight736.25 g/mol
Exact Mass735.94
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid
SMILESO=C(Cc1ccc(I)cc1)ON1C(=O)CCC1=O.O=C(O)Cc1ccc(I)cc1.O=C1CCC(=O)N1O
InChIInChI=1S/C12H10INO4.C8H7IO2.C4H5NO3/c13-9-3-1-8(2-4-9)7-12(17)18-14-10(15)5-6-11(14)16;9-7-3-1-6(2-4-7)5-8(10)11;6-3-1-2-4(7)5(3)8/h1-4H,5-7H2;1-4H,5H2,(H,10,11);8H,1-2H2
InChIKeyJWKCZNBPVPMKDL-UHFFFAOYSA-N
XLogP2.88
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid (CID 159043803) is (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid is O=C(Cc1ccc(I)cc1)ON1C(=O)CCC1=O.O=C(O)Cc1ccc(I)cc1.O=C1CCC(=O)N1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid?
The InChIKey is JWKCZNBPVPMKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO4.C8H7IO2.C4H5NO3/c13-9-3-1-8(2-4-9)7-12(17)18-14-10(15)5-6-11(14)16;9-7-3-1-6(2-4-7)5-8(10)11;6-3-1-2-4(7)5(3)8/h1-4H,5-7H2;1-4H,5H2,(H,10,11);8H,1-2H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid?
(2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid has a molecular weight of 736.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid is sourced from PubChem (CID 159043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).