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

C12H12N2O6 — CID 54443954

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESO=C(O)C(CCN1C(=O)C=CC1=O)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O6/c15-8-1-2-9(16)13(8)6-5-7(12(19)20)14-10(17)3-4-11(14)18/h1-4,7,17-18H,5-6H2,(H,19,20)
InChIKeyWQDLJYQXQHBTFA-UHFFFAOYSA-N
MW280.24 g/mol
LogP-0.16
Rot. Bonds5

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

2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 54443954) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID54443954
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
SMILESO=C(O)C(CCN1C(=O)C=CC1=O)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O6/c15-8-1-2-9(16)13(8)6-5-7(12(19)20)14-10(17)3-4-11(14)18/h1-4,7,17-18H,5-6H2,(H,19,20)
InChIKeyWQDLJYQXQHBTFA-UHFFFAOYSA-N
XLogP-0.16
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 ≤ 5-0.16
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

(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-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
2-[3-(2,5-Dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
CID 57319380
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
[3-(2,5-Dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl] acetate
CID 53672248
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)hexanoate
CID 53866411
4-(2,5-Dihydroxypyrrol-1-yl)butanoic acid
CID 53867299
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxybutanoic acid
CID 53877717
(2,5-Dihydroxypyrrol-1-yl) 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
CID 53928962

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid (CID 54443954) is 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid is O=C(O)C(CCN1C(=O)C=CC1=O)n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is WQDLJYQXQHBTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c15-8-1-2-9(16)13(8)6-5-7(12(19)20)14-10(17)3-4-11(14)18/h1-4,7,17-18H,5-6H2,(H,19,20).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid?
2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 280.24 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 54443954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).