2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid

C12H12N2O8 — CID 54222453

IUPAC2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O8/c15-6-1-2-7(16)13(6)12(11(21)22,5-10(19)20)14-8(17)3-4-9(14)18/h1-4,15-18H,5H2,(H,19,20)(H,21,22)
InChIKeyQDNVTYYGFTWEPG-UHFFFAOYSA-N
MW312.23 g/mol
LogP-0.13
Rot. Bonds5

About 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid

2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid (PubChem CID 54222453) has the molecular formula C12H12N2O8 and a molecular weight of 312.23 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
PubChem CID54222453
Molecular FormulaC12H12N2O8
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C12H12N2O8/c15-6-1-2-7(16)13(6)12(11(21)22,5-10(19)20)14-8(17)3-4-9(14)18/h1-4,15-18H,5H2,(H,19,20)(H,21,22)
InChIKeyQDNVTYYGFTWEPG-UHFFFAOYSA-N
XLogP-0.13
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2,2-Bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
CID 54467247
3,3-Bis(2,5-dihydroxypyrrol-1-yl)-2,3-bis(sulfanyl)propanoic acid
CID 57003836
2,2-Bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid
CID 90705432
2,2-Bis(2,5-dihydroxypyrrol-1-yl)dodecanoic acid
CID 53652373
2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedial
CID 53755775
2,2-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 53939140
Bis(2,5-dihydroxypyrrol-1-yl)methanone
CID 54196158
3,3-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 57263465

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid (CID 54222453) is 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The InChIKey is QDNVTYYGFTWEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O8/c15-6-1-2-7(16)13(6)12(11(21)22,5-10(19)20)14-8(17)3-4-9(14)18/h1-4,15-18H,5H2,(H,19,20)(H,21,22).
What are the key properties of 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid has a molecular weight of 312.23 g/mol, XLogP of -0.13, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid is sourced from PubChem (CID 54222453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).