2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid

C12H7F2NO4 — CID 82487230

IUPAC2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C=C(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C12H7F2NO4/c13-8-2-1-6(3-9(8)14)7-4-10(16)15(12(7)19)5-11(17)18/h1-4H,5H2,(H,17,18)
InChIKeyCGTSSHNOUWVUQE-UHFFFAOYSA-N
MW267.19 g/mol
LogP0.80
Rot. Bonds3

About 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid

2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid (PubChem CID 82487230) has the molecular formula C12H7F2NO4 and a molecular weight of 267.19 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid
PubChem CID82487230
Molecular FormulaC12H7F2NO4
Molecular Weight267.19 g/mol
Exact Mass267.03
IUPAC Name2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C=C(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C12H7F2NO4/c13-8-2-1-6(3-9(8)14)7-4-10(16)15(12(7)19)5-11(17)18/h1-4H,5H2,(H,17,18)
InChIKeyCGTSSHNOUWVUQE-UHFFFAOYSA-N
XLogP0.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride
CID 139626797
3-(4-chlorophenyl)-1-(3,4-difluorophenyl)pyrrole-2,5-dione
CID 24952429
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513704
2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82279707
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
2-[6-(3-chloro-4-fluorophenyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 46206267
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
4-(3,4-difluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 79021570
2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 43658690
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid
CID 66041963
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
CID 82222559

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid (CID 82487230) is 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid is O=C(O)CN1C(=O)C=C(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
The InChIKey is CGTSSHNOUWVUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO4/c13-8-2-1-6(3-9(8)14)7-4-10(16)15(12(7)19)5-11(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid?
2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid has a molecular weight of 267.19 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid is sourced from PubChem (CID 82487230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).