1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C15H16N2O9S — CID 87501586

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H16N2O9S/c18-11-5-6-12(19)16(11)9-3-1-8(2-4-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h5-6,8-10H,1-4,7H2,(H,23,24,25)
InChIKeyYHZXOMWPBIOCIO-UHFFFAOYSA-N
MW400.37 g/mol
LogP-1.06
Rot. Bonds4

About 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 87501586) has the molecular formula C15H16N2O9S and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID87501586
Molecular FormulaC15H16N2O9S
Molecular Weight400.37 g/mol
Exact Mass400.06
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H16N2O9S/c18-11-5-6-12(19)16(11)9-3-1-8(2-4-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h5-6,8-10H,1-4,7H2,(H,23,24,25)
InChIKeyYHZXOMWPBIOCIO-UHFFFAOYSA-N
XLogP-1.06
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 87501586) is 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is YHZXOMWPBIOCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O9S/c18-11-5-6-12(19)16(11)9-3-1-8(2-4-9)15(22)26-17-13(20)7-10(14(17)21)27(23,24)25/h5-6,8-10H,1-4,7H2,(H,23,24,25).
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 400.37 g/mol, XLogP of -1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 87501586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).