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

C16H18N2O9S — CID 90866612

IUPAC1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)CCCCC1
InChIInChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-16(6-2-1-3-7-16)15(23)27-18-13(21)8-10(14(18)22)28(24,25)26/h4-5,8,21-22H,1-3,6-7,9H2,(H,24,25,26)
InChIKeyQZDNMJQSYGBMJH-UHFFFAOYSA-N
MW414.39 g/mol
LogP-0.02
Rot. Bonds5

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

1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 90866612) has the molecular formula C16H18N2O9S and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID90866612
Molecular FormulaC16H18N2O9S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)CCCCC1
InChIInChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-16(6-2-1-3-7-16)15(23)27-18-13(21)8-10(14(18)22)28(24,25)26/h4-5,8,21-22H,1-3,6-7,9H2,(H,24,25,26)
InChIKeyQZDNMJQSYGBMJH-UHFFFAOYSA-N
XLogP-0.02
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 5-0.02
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-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53860500
1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)-sulfomethyl]cyclohexane-1-carboxylic acid
CID 54210054
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
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57323042
1-[4-[(2,5-Dioxocyclopent-3-en-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90885152

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 90866612) is 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C1C=CC(=O)N1CC1(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)CCCCC1.
What is the InChIKey of 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is QZDNMJQSYGBMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S/c19-11-4-5-12(20)17(11)9-16(6-2-1-3-7-16)15(23)27-18-13(21)8-10(14(18)22)28(24,25)26/h4-5,8,21-22H,1-3,6-7,9H2,(H,24,25,26).
What are the key properties of 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 414.39 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 90866612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).