3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid

C13H12INO4 — CID 112750110

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid
SMILESCC1C(=O)N(c2cc(C(=O)O)ccc2I)C(=O)C1C
InChIInChI=1S/C13H12INO4/c1-6-7(2)12(17)15(11(6)16)10-5-8(13(18)19)3-4-9(10)14/h3-7H,1-2H3,(H,18,19)
InChIKeyLGNPJPFPLTZQAC-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.13
Rot. Bonds2

About 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid

3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid (PubChem CID 112750110) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid
PubChem CID112750110
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid
SMILESCC1C(=O)N(c2cc(C(=O)O)ccc2I)C(=O)C1C
InChIInChI=1S/C13H12INO4/c1-6-7(2)12(17)15(11(6)16)10-5-8(13(18)19)3-4-9(10)14/h3-7H,1-2H3,(H,18,19)
InChIKeyLGNPJPFPLTZQAC-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid (CID 112750110) is 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid is CC1C(=O)N(c2cc(C(=O)O)ccc2I)C(=O)C1C.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid?
The InChIKey is LGNPJPFPLTZQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-6-7(2)12(17)15(11(6)16)10-5-8(13(18)19)3-4-9(10)14/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid?
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid has a molecular weight of 373.15 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid is sourced from PubChem (CID 112750110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).