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

C7H6FNO4 — CID 167333146

IUPAC3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
SMILESO=C(O)C(F)CN1C(=O)C=CC1=O
InChIInChI=1S/C7H6FNO4/c8-4(7(12)13)3-9-5(10)1-2-6(9)11/h1-2,4H,3H2,(H,12,13)
InChIKeyJCTDQCYCKLMWIV-UHFFFAOYSA-N
MW187.13 g/mol
LogP-0.67
Rot. Bonds3

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

3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid (PubChem CID 167333146) has the molecular formula C7H6FNO4 and a molecular weight of 187.13 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
PubChem CID167333146
Molecular FormulaC7H6FNO4
Molecular Weight187.13 g/mol
Exact Mass187.03
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
SMILESO=C(O)C(F)CN1C(=O)C=CC1=O
InChIInChI=1S/C7H6FNO4/c8-4(7(12)13)3-9-5(10)1-2-6(9)11/h1-2,4H,3H2,(H,12,13)
InChIKeyJCTDQCYCKLMWIV-UHFFFAOYSA-N
XLogP-0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.13
LogP ≤ 5-0.67
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-fluoropropanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid (CID 167333146) is 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid is O=C(O)C(F)CN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid?
The InChIKey is JCTDQCYCKLMWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4/c8-4(7(12)13)3-9-5(10)1-2-6(9)11/h1-2,4H,3H2,(H,12,13).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid?
3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid has a molecular weight of 187.13 g/mol, XLogP of -0.67, 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-fluoropropanoic acid is sourced from PubChem (CID 167333146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).