2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

C13H9F2NO4 — CID 110458306

IUPAC2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C/C(=C\c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C13H9F2NO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(17)16(13(8)20)6-12(18)19/h1-3,5H,4,6H2,(H,18,19)/b8-1+
InChIKeyCMAHGEQAQSQNBN-UNXLUWIOSA-N
MW281.21 g/mol
LogP1.19
Rot. Bonds3

About 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458306) has the molecular formula C13H9F2NO4 and a molecular weight of 281.21 g/mol. Its IUPAC name is 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458306
Molecular FormulaC13H9F2NO4
Molecular Weight281.21 g/mol
Exact Mass281.05
IUPAC Name2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C/C(=C\c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C13H9F2NO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(17)16(13(8)20)6-12(18)19/h1-3,5H,4,6H2,(H,18,19)/b8-1+
InChIKeyCMAHGEQAQSQNBN-UNXLUWIOSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic 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-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458306) is 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C/C(=C\c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is CMAHGEQAQSQNBN-UNXLUWIOSA-N. The full InChI is InChI=1S/C13H9F2NO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(17)16(13(8)20)6-12(18)19/h1-3,5H,4,6H2,(H,18,19)/b8-1+.
What are the key properties of 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 281.21 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).