2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid

C18H20N2O12 — CID 67320218

IUPAC2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid
SMILESO=C(O)CC(CCC(CC(=O)O)(C(=O)O)N1C(=O)CCC1=O)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C18H20N2O12/c21-9-1-2-10(22)19(9)17(15(29)30,7-13(25)26)5-6-18(16(31)32,8-14(27)28)20-11(23)3-4-12(20)24/h1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYNERZMRUMRJKOS-UHFFFAOYSA-N
MW456.36 g/mol
LogP-1.34
Rot. Bonds11

About 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid

2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid (PubChem CID 67320218) has the molecular formula C18H20N2O12 and a molecular weight of 456.36 g/mol. Its IUPAC name is 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid.

Molecular Properties

Compound Name2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid
PubChem CID67320218
Molecular FormulaC18H20N2O12
Molecular Weight456.36 g/mol
Exact Mass456.10
IUPAC Name2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid
SMILESO=C(O)CC(CCC(CC(=O)O)(C(=O)O)N1C(=O)CCC1=O)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C18H20N2O12/c21-9-1-2-10(22)19(9)17(15(29)30,7-13(25)26)5-6-18(16(31)32,8-14(27)28)20-11(23)3-4-12(20)24/h1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYNERZMRUMRJKOS-UHFFFAOYSA-N
XLogP-1.34
TPSA223.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid?
The IUPAC name of 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid (CID 67320218) is 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid.
What is the SMILES notation for 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid?
The canonical SMILES for 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid is O=C(O)CC(CCC(CC(=O)O)(C(=O)O)N1C(=O)CCC1=O)(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid?
The InChIKey is YNERZMRUMRJKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O12/c21-9-1-2-10(22)19(9)17(15(29)30,7-13(25)26)5-6-18(16(31)32,8-14(27)28)20-11(23)3-4-12(20)24/h1-8H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid?
2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid has a molecular weight of 456.36 g/mol, XLogP of -1.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid is sourced from PubChem (CID 67320218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).