3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate

C7H5FNO4- — CID 167333145

IUPAC3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
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)/p-1
InChIKeyJCTDQCYCKLMWIV-UHFFFAOYSA-M
MW186.12 g/mol
LogP-2.00
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate

3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate (PubChem CID 167333145) has the molecular formula C7H5FNO4- and a molecular weight of 186.12 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
PubChem CID167333145
Molecular FormulaC7H5FNO4-
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
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)/p-1
InChIKeyJCTDQCYCKLMWIV-UHFFFAOYSA-M
XLogP-2.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Maleimidopropionic acid
CID 573621
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 167333244
2-fluoro-3-(5-oxo-2H-pyrrol-1-yl)propanoic acid
CID 169585341
Fluoro 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 142028939
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333146
3-(2,5-Dioxopyrrol-1-yl)propanoate
CID 7004986
1H-Pyrrole-1-propanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11571913
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;hydrochloride
CID 24763400
3-Maleimidopropionic anhydride
CID 53790570
Propanoyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 87214553
Amino 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 89150560

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate (CID 167333145) is 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate is O=C([O-])C(F)CN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
The InChIKey is JCTDQCYCKLMWIV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate has a molecular weight of 186.12 g/mol, XLogP of -2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-2-fluoropropanoate is sourced from PubChem (CID 167333145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).