bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate

C16H11IN2O8 — CID 146663056

IUPACbis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C16H11IN2O8/c17-10-6-8(15(24)26-18-11(20)1-2-12(18)21)5-9(7-10)16(25)27-19-13(22)3-4-14(19)23/h5-7H,1-4H2
InChIKeyXLLDBQZSSYROGD-UHFFFAOYSA-N
MW486.17 g/mol
LogP0.73
Rot. Bonds4

About bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate

bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate (PubChem CID 146663056) has the molecular formula C16H11IN2O8 and a molecular weight of 486.17 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
PubChem CID146663056
Molecular FormulaC16H11IN2O8
Molecular Weight486.17 g/mol
Exact Mass485.96
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C16H11IN2O8/c17-10-6-8(15(24)26-18-11(20)1-2-12(18)21)5-9(7-10)16(25)27-19-13(22)3-4-14(19)23/h5-7H,1-4H2
InChIKeyXLLDBQZSSYROGD-UHFFFAOYSA-N
XLogP0.73
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(2,5-dioxopyrrol-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylate
CID 87060750
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
CID 142632601
(2,5-dioxopyrrolidin-1-yl) 3-chloro-5-fluorobenzoate
CID 155923584
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate;(2R)-5-(diaminomethylideneamino)-2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-iodophenyl]-2-oxoethyl]pentanoic acid
CID 159913671
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 1-methylpyrazole-4-carboxylate
CID 155920798
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate (CID 146663056) is bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate is O=C(ON1C(=O)CCC1=O)c1cc(I)cc(C(=O)ON2C(=O)CCC2=O)c1.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate?
The InChIKey is XLLDBQZSSYROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O8/c17-10-6-8(15(24)26-18-11(20)1-2-12(18)21)5-9(7-10)16(25)27-19-13(22)3-4-14(19)23/h5-7H,1-4H2.
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate?
bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate has a molecular weight of 486.17 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate is sourced from PubChem (CID 146663056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).