4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid

C12H12N2O6 — CID 57251722

IUPAC4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESO=C(O)CCC(N1C(=O)C=CC1=O)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O6/c15-8-2-3-9(16)13(8)7(1-6-12(19)20)14-10(17)4-5-11(14)18/h2-5,7,15-16H,1,6H2,(H,19,20)
InChIKeyWNEYVMNABBTSOJ-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.19
Rot. Bonds5

About 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid

4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 57251722) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID57251722
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESO=C(O)CCC(N1C(=O)C=CC1=O)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O6/c15-8-2-3-9(16)13(8)7(1-6-12(19)20)14-10(17)4-5-11(14)18/h2-5,7,15-16H,1,6H2,(H,19,20)
InChIKeyWNEYVMNABBTSOJ-UHFFFAOYSA-N
XLogP0.19
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
5-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 23174647
10-(2,5-dioxopyrrol-1-yl)dodecanoic acid
CID 151278217
3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid
CID 91091411
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 54028486
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
2-(5-hydroxy-1,3-dioxoisoindol-2-yl)pentanedioic acid
CID 6454915
3-[2-[(2,5-dioxopyrrol-1-yl)methoxy]ethoxy]propanoic acid
CID 158933695
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
2-(3-methyl-2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 22403510
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
CID 60827716
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid (CID 57251722) is 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid is O=C(O)CCC(N1C(=O)C=CC1=O)n1c(O)ccc1O.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is WNEYVMNABBTSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c15-8-2-3-9(16)13(8)7(1-6-12(19)20)14-10(17)4-5-11(14)18/h2-5,7,15-16H,1,6H2,(H,19,20).
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 280.24 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 57251722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).