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

C12H12N2O9S — CID 54123760

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H12N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h3-4,6,17,19H,1-2,5H2,(H,20,21,22)
InChIKeyNPNRXTBSEFRDNA-UHFFFAOYSA-N
MW360.30 g/mol
LogP-1.19
Rot. Bonds6

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

1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54123760) has the molecular formula C12H12N2O9S and a molecular weight of 360.30 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54123760
Molecular FormulaC12H12N2O9S
Molecular Weight360.30 g/mol
Exact Mass360.03
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H12N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h3-4,6,17,19H,1-2,5H2,(H,20,21,22)
InChIKeyNPNRXTBSEFRDNA-UHFFFAOYSA-N
XLogP-1.19
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 5-1.19
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
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
2,5-Dihydroxy-1-[3-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123516183
2,5-Dihydroxy-1-[3-[(2,2,2-trifluoroacetyl)amino]propanoyloxy]pyrrole-3-sulfonic acid
CID 123779287
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
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
2,5-Dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
CID 54495103
1-[4-(2,5-Dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57051631
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)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54123760) is 1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCN1C(=O)C=CC1=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is NPNRXTBSEFRDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h3-4,6,17,19H,1-2,5H2,(H,20,21,22).
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 360.30 g/mol, XLogP of -1.19, 6 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)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54123760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).