3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid

C11H8FNO5 — CID 61326992

IUPAC3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2C(=O)COCC2=O)c1
InChIInChI=1S/C11H8FNO5/c12-7-2-1-6(11(16)17)3-8(7)13-9(14)4-18-5-10(13)15/h1-3H,4-5H2,(H,16,17)
InChIKeyBMWJPCMBMLKNMR-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.41
Rot. Bonds2

About 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid

3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid (PubChem CID 61326992) has the molecular formula C11H8FNO5 and a molecular weight of 253.18 g/mol. Its IUPAC name is 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
PubChem CID61326992
Molecular FormulaC11H8FNO5
Molecular Weight253.18 g/mol
Exact Mass253.04
IUPAC Name3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2C(=O)COCC2=O)c1
InChIInChI=1S/C11H8FNO5/c12-7-2-1-6(11(16)17)3-8(7)13-9(14)4-18-5-10(13)15/h1-3H,4-5H2,(H,16,17)
InChIKeyBMWJPCMBMLKNMR-UHFFFAOYSA-N
XLogP0.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 692331
3-(2,5-Dihydro-2,5-dioxo(1H)-pyrrole-1-yl)benzoic acid
CID 86926
[2-(N-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2380174
3-[Bis(2-hydroxyethyl)amino]benzoic acid
CID 803675
5-Acetamido-2-fluorobenzoic acid
CID 19261749
3-Acetamido-4-fluorobenzoic acid
CID 45792228
3-(Morpholin-4-yl)benzoic acid
CID 2795549
3-(Piperidin-1-yl)benzoic acid
CID 2795552
3-[[2-(3-Methylbutoxy)acetyl]amino]benzoic acid
CID 666726
[2-Oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(hydroxymethyl)benzoate
CID 2517470
Ethyl 3-{[ethoxy(oxo)acetyl]amino}benzoate
CID 2905464
3-({3-[(Tetrahydro-2-furanylcarbonyl)amino]benzoyl}amino)benzoic acid
CID 2973251

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid (CID 61326992) is 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(N2C(=O)COCC2=O)c1.
What is the InChIKey of 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid?
The InChIKey is BMWJPCMBMLKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO5/c12-7-2-1-6(11(16)17)3-8(7)13-9(14)4-18-5-10(13)15/h1-3H,4-5H2,(H,16,17).
What are the key properties of 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid?
3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid has a molecular weight of 253.18 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 61326992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).