(2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate

C12H12N2O6 — CID 54360209

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(CC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6/c1-7(13-8(15)2-3-9(13)16)6-12(19)20-14-10(17)4-5-11(14)18/h2-5,7,17-18H,6H2,1H3
InChIKeyULZKDTLFKHTBEA-UHFFFAOYSA-N
MW280.24 g/mol
LogP-0.44
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate

(2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 54360209) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID54360209
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(CC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6/c1-7(13-8(15)2-3-9(13)16)6-12(19)20-14-10(17)4-5-11(14)18/h2-5,7,17-18H,6H2,1H3
InChIKeyULZKDTLFKHTBEA-UHFFFAOYSA-N
XLogP-0.44
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxylate
CID 53669639
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 123881721
(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate
CID 91104961
(2,5-dihydroxypyrrol-1-yl) 1-(trideuteriomethyl)-2H-pyridine-3-carboxylate
CID 91174749

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate (CID 54360209) is (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate is CC(CC(=O)On1c(O)ccc1O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is ULZKDTLFKHTBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-7(13-8(15)2-3-9(13)16)6-12(19)20-14-10(17)4-5-11(14)18/h2-5,7,17-18H,6H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 280.24 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 54360209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).