2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid

C10H13NO4 — CID 79793322

IUPAC2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H13NO4/c1-4-10(3,9(14)15)11-7(12)5-6(2)8(11)13/h5H,4H2,1-3H3,(H,14,15)
InChIKeyUMMPEQBSIWJSOS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.55
Rot. Bonds3

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

2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 79793322) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID79793322
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C10H13NO4/c1-4-10(3,9(14)15)11-7(12)5-6(2)8(11)13/h5H,4H2,1-3H3,(H,14,15)
InChIKeyUMMPEQBSIWJSOS-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (CID 79793322) is 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is CCC(C)(C(=O)O)N1C(=O)C=C(C)C1=O.
What is the InChIKey of 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is UMMPEQBSIWJSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-4-10(3,9(14)15)11-7(12)5-6(2)8(11)13/h5H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 79793322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).