2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid

C10H11NO6 — CID 67336628

IUPAC2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid
SMILESCC(C(CC(=O)O)C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO6/c1-5(6(10(16)17)4-9(14)15)11-7(12)2-3-8(11)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyMJLXNWCBAUSEQC-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.52
Rot. Bonds5

About 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid

2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid (PubChem CID 67336628) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid
PubChem CID67336628
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid
SMILESCC(C(CC(=O)O)C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO6/c1-5(6(10(16)17)4-9(14)15)11-7(12)2-3-8(11)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyMJLXNWCBAUSEQC-UHFFFAOYSA-N
XLogP-0.52
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid?
The IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid (CID 67336628) is 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid.
What is the SMILES notation for 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid?
The canonical SMILES for 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid is CC(C(CC(=O)O)C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid?
The InChIKey is MJLXNWCBAUSEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-5(6(10(16)17)4-9(14)15)11-7(12)2-3-8(11)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid?
2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid has a molecular weight of 241.20 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dioxopyrrol-1-yl)ethyl]butanedioic acid is sourced from PubChem (CID 67336628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).