3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid

C10H13NO4 — CID 130388683

IUPAC3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid
SMILESCC(N1C(=O)C=CC1=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H13NO4/c1-6(10(2,3)9(14)15)11-7(12)4-5-8(11)13/h4-6H,1-3H3,(H,14,15)
InChIKeyBPQHMDWUJPIDBE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.41
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid

3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid (PubChem CID 130388683) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid
PubChem CID130388683
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid
SMILESCC(N1C(=O)C=CC1=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H13NO4/c1-6(10(2,3)9(14)15)11-7(12)4-5-8(11)13/h4-6H,1-3H3,(H,14,15)
InChIKeyBPQHMDWUJPIDBE-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic 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 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid (CID 130388683) is 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid is CC(N1C(=O)C=CC1=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
The InChIKey is BPQHMDWUJPIDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6(10(2,3)9(14)15)11-7(12)4-5-8(11)13/h4-6H,1-3H3,(H,14,15).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid?
3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 130388683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).