1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid

C16H18N2O10S — CID 91264950

IUPAC1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(O)OC1(n2c(O)cc(S(=O)(=O)O)c2O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H18N2O10S/c19-11-1-2-12(20)17(11)8-9-3-5-16(6-4-9,28-15(23)24)18-13(21)7-10(14(18)22)29(25,26)27/h1-2,7,9,21-22H,3-6,8H2,(H,23,24)(H,25,26,27)
InChIKeyIVULPNWBUKHHHQ-UHFFFAOYSA-N
MW430.39 g/mol
LogP0.61
Rot. Bonds5

About 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91264950) has the molecular formula C16H18N2O10S and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID91264950
Molecular FormulaC16H18N2O10S
Molecular Weight430.39 g/mol
Exact Mass430.07
IUPAC Name1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(O)OC1(n2c(O)cc(S(=O)(=O)O)c2O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H18N2O10S/c19-11-1-2-12(20)17(11)8-9-3-5-16(6-4-9,28-15(23)24)18-13(21)7-10(14(18)22)29(25,26)27/h1-2,7,9,21-22H,3-6,8H2,(H,23,24)(H,25,26,27)
InChIKeyIVULPNWBUKHHHQ-UHFFFAOYSA-N
XLogP0.61
TPSA183.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 50.61
H-Bond Donors ≤ 54
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-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
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-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate
CID 54042542
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751
1-[4-(2,5-Dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90910704
1-[1-[(2,5-Dioxopyrrol-1-yl)methoxycarbonyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90915929
1-[4-[(2,5-Dioxopyrrol-1-yl)methylidene]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91571563
4-[(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 123877765

Frequently Asked Questions

What is the IUPAC name of 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91264950) is 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(O)OC1(n2c(O)cc(S(=O)(=O)O)c2O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is IVULPNWBUKHHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O10S/c19-11-1-2-12(20)17(11)8-9-3-5-16(6-4-9,28-15(23)24)18-13(21)7-10(14(18)22)29(25,26)27/h1-2,7,9,21-22H,3-6,8H2,(H,23,24)(H,25,26,27).
What are the key properties of 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 430.39 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-carboxyoxy-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91264950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).