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

C15H16N2O9S — CID 90910704

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)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/h5-9,20-21H,1-4H2,(H,23,24,25)
InChIKeyRMUHFWAYLNSECV-UHFFFAOYSA-N
MW400.37 g/mol
LogP-0.41
Rot. Bonds4

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

1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 90910704) 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-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID90910704
Molecular FormulaC15H16N2O9S
Molecular Weight400.37 g/mol
Exact Mass400.06
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)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/h5-9,20-21H,1-4H2,(H,23,24,25)
InChIKeyRMUHFWAYLNSECV-UHFFFAOYSA-N
XLogP-0.41
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
1-[1-Carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91264950
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53826744
1-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53860500
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
CID 54449127
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57323042
1-[1-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90866612
1-[1-[(2,5-Dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90915929
[2,5-Dihydroxy-3-(trioxidanylsulfanyl)pyrrol-1-yl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 90944585
1-[1-[9-(2,5-Dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91303854

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 90910704) is 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is RMUHFWAYLNSECV-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/h5-9,20-21H,1-4H2,(H,23,24,25).
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 400.37 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 90910704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).