3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid

C10H13NO4 — CID 57124790

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=C(C)C(=O)N(C(C)CC(=O)O)C1=O
InChIInChI=1S/C10H13NO4/c1-5(4-8(12)13)11-9(14)6(2)7(3)10(11)15/h5H,4H2,1-3H3,(H,12,13)
InChIKeyALBGVWPQONIDJX-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.55
Rot. Bonds3

About 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 57124790) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID57124790
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=C(C)C(=O)N(C(C)CC(=O)O)C1=O
InChIInChI=1S/C10H13NO4/c1-5(4-8(12)13)11-9(14)6(2)7(3)10(11)15/h5H,4H2,1-3H3,(H,12,13)
InChIKeyALBGVWPQONIDJX-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 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid (CID 57124790) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid is CC1=C(C)C(=O)N(C(C)CC(=O)O)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is ALBGVWPQONIDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5(4-8(12)13)11-9(14)6(2)7(3)10(11)15/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid?
3-(3,4-dimethyl-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 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 57124790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).