2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid

C11H13NO8 — CID 90990592

IUPAC2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(CC(=O)O)(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C11H13NO8/c13-6-1-2-7(14)12(6)11(10(19)20,5-9(17)18)4-3-8(15)16/h1-2,13-14H,3-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyPOZDJSRZBBGGKY-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.02
Rot. Bonds7

About 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid

2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid (PubChem CID 90990592) has the molecular formula C11H13NO8 and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid
PubChem CID90990592
Molecular FormulaC11H13NO8
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(CC(=O)O)(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C11H13NO8/c13-6-1-2-7(14)12(6)11(10(19)20,5-9(17)18)4-3-8(15)16/h1-2,13-14H,3-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyPOZDJSRZBBGGKY-UHFFFAOYSA-N
XLogP0.02
TPSA157.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfanylpentanoic acid
CID 57093623
3-[[2-carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
3,3-diphenylhexanedioic acid
CID 10469968
2,5-bis(2,5-dioxopyrrolidin-1-yl)hexane-1,2,5,6-tetracarboxylic acid
CID 67320218
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
2-phosphanylbutane-1,2,4-tricarboxylic acid
CID 15793163
4,4-diaminoheptanedioic acid
CID 158684867
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-amino-2-anilinopentanedioic acid
CID 19022725
2-butyl-2-phenylpentanedioic acid
CID 67892428
3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid
CID 91332092
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid (CID 90990592) is 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid is O=C(O)CCC(CC(=O)O)(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid?
The InChIKey is POZDJSRZBBGGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO8/c13-6-1-2-7(14)12(6)11(10(19)20,5-9(17)18)4-3-8(15)16/h1-2,13-14H,3-5H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid?
2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid has a molecular weight of 287.22 g/mol, XLogP of 0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 90990592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).