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

C16H16N2O9S — CID 91571563

IUPAC1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(=CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H16N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26/h5-8,10,21-22H,1-4H2,(H,24,25,26)/b9-8-
InChIKeyYPMZVVFCHCQNQE-HJWRWDBZSA-N
MW412.38 g/mol
LogP0.10
Rot. Bonds4

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

1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91571563) has the molecular formula C16H16N2O9S and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID91571563
Molecular FormulaC16H16N2O9S
Molecular Weight412.38 g/mol
Exact Mass412.06
IUPAC Name1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(=CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H16N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26/h5-8,10,21-22H,1-4H2,(H,24,25,26)/b9-8-
InChIKeyYPMZVVFCHCQNQE-HJWRWDBZSA-N
XLogP0.10
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 50.10
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

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
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-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
1-[1-Carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91264950
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
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-[8-(2,5-Dioxopyrrol-1-yl)octoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54399383
1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
CID 54449127
(2,5-Dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54450980
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57323042

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91571563) is 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(On1c(O)cc(S(=O)(=O)O)c1O)C1CCC(=CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is YPMZVVFCHCQNQE-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H16N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26/h5-8,10,21-22H,1-4H2,(H,24,25,26)/b9-8-.
What are the key properties of 1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-[(2,5-dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 412.38 g/mol, XLogP of 0.10, 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)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91571563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).