3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate

C11H7FNO4- — CID 3305675

IUPAC3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C([O-])CCN1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C11H8FNO4/c12-6-1-2-7-8(5-6)11(17)13(10(7)16)4-3-9(14)15/h1-2,5H,3-4H2,(H,14,15)/p-1
InChIKeyJLSUYUIARWVWKZ-UHFFFAOYSA-M
MW236.18 g/mol
LogP-0.44
Rot. Bonds3

About 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate

3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3305675) has the molecular formula C11H7FNO4- and a molecular weight of 236.18 g/mol. Its IUPAC name is 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3305675
Molecular FormulaC11H7FNO4-
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C([O-])CCN1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C11H8FNO4/c12-6-1-2-7-8(5-6)11(17)13(10(7)16)4-3-9(14)15/h1-2,5H,3-4H2,(H,14,15)/p-1
InChIKeyJLSUYUIARWVWKZ-UHFFFAOYSA-M
XLogP-0.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-0.44
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

2-(2-chloroethyl)-5-fluoroisoindole-1,3-dione
CID 25417104
3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
CID 9041575
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
2-but-3-enyl-5-fluoroisoindole-1,3-dione
CID 71862882
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
N-(2-chloro-4-fluorophenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30431439
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate (CID 3305675) is 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate is O=C([O-])CCN1C(=O)c2ccc(F)cc2C1=O.
What is the InChIKey of 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is JLSUYUIARWVWKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8FNO4/c12-6-1-2-7-8(5-6)11(17)13(10(7)16)4-3-9(14)15/h1-2,5H,3-4H2,(H,14,15)/p-1.
What are the key properties of 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate?
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 236.18 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3305675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).