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

C8H9NO4 — CID 62674312

IUPAC3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid
SMILESCC(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyRHVKYFBQBUITSC-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.37
Rot. Bonds3

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

3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid (PubChem CID 62674312) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid
PubChem CID62674312
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid
SMILESCC(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C8H9NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyRHVKYFBQBUITSC-UHFFFAOYSA-N
XLogP-0.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.37
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-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid (CID 62674312) is 3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid is CC(CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
The InChIKey is RHVKYFBQBUITSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
3-(2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid has a molecular weight of 183.16 g/mol, XLogP of -0.37, 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-methylpropanoic acid is sourced from PubChem (CID 62674312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).