(3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione

C5H4INO3 — CID 118689522

IUPAC(3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione
SMILESO=C1CN(I)C(=O)/C1=C\O
InChIInChI=1S/C5H4INO3/c6-7-1-4(9)3(2-8)5(7)10/h2,8H,1H2/b3-2-
InChIKeySDJMZAWZBUKZPJ-IHWYPQMZSA-N
MW252.99 g/mol
LogP0.19
Rot. Bonds

About (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione

(3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione (PubChem CID 118689522) has the molecular formula C5H4INO3 and a molecular weight of 252.99 g/mol. Its IUPAC name is (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione
PubChem CID118689522
Molecular FormulaC5H4INO3
Molecular Weight252.99 g/mol
Exact Mass252.92
IUPAC Name(3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione
SMILESO=C1CN(I)C(=O)/C1=C\O
InChIInChI=1S/C5H4INO3/c6-7-1-4(9)3(2-8)5(7)10/h2,8H,1H2/b3-2-
InChIKeySDJMZAWZBUKZPJ-IHWYPQMZSA-N
XLogP0.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.99
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione?
The IUPAC name of (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione (CID 118689522) is (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione is O=C1CN(I)C(=O)/C1=C\O.
What is the InChIKey of (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione?
The InChIKey is SDJMZAWZBUKZPJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H4INO3/c6-7-1-4(9)3(2-8)5(7)10/h2,8H,1H2/b3-2-.
What are the key properties of (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione?
(3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione has a molecular weight of 252.99 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(hydroxymethylidene)-1-iodopyrrolidine-2,4-dione is sourced from PubChem (CID 118689522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).