4-fluorobenzoic acid;pyrrolidine-2,5-dione

C11H10FNO4 — CID 174629603

IUPAC4-fluorobenzoic acid;pyrrolidine-2,5-dione
SMILESO=C(O)c1ccc(F)cc1.O=C1CCC(=O)N1
InChIInChI=1S/C7H5FO2.C4H5NO2/c8-6-3-1-5(2-4-6)7(9)10;6-3-1-2-4(7)5-3/h1-4H,(H,9,10);1-2H2,(H,5,6,7)
InChIKeyQJBBHRUUYXORDM-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.95
Rot. Bonds1

About 4-fluorobenzoic acid;pyrrolidine-2,5-dione

4-fluorobenzoic acid;pyrrolidine-2,5-dione (PubChem CID 174629603) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is 4-fluorobenzoic acid;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-fluorobenzoic acid;pyrrolidine-2,5-dione
PubChem CID174629603
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name4-fluorobenzoic acid;pyrrolidine-2,5-dione
SMILESO=C(O)c1ccc(F)cc1.O=C1CCC(=O)N1
InChIInChI=1S/C7H5FO2.C4H5NO2/c8-6-3-1-5(2-4-6)7(9)10;6-3-1-2-4(7)5-3/h1-4H,(H,9,10);1-2H2,(H,5,6,7)
InChIKeyQJBBHRUUYXORDM-UHFFFAOYSA-N
XLogP0.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175551012
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oxalic acid;bis(pyrrolidine-2,5-dione)
CID 175829217
terephthalic acid
CID 160582437
N,N-diethylethanamine;4-fluorobenzoic acid
CID 71324122
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CID 70485309
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzoic acid;pyrrolidine-2,5-dione?
The IUPAC name of 4-fluorobenzoic acid;pyrrolidine-2,5-dione (CID 174629603) is 4-fluorobenzoic acid;pyrrolidine-2,5-dione.
What is the SMILES notation for 4-fluorobenzoic acid;pyrrolidine-2,5-dione?
The canonical SMILES for 4-fluorobenzoic acid;pyrrolidine-2,5-dione is O=C(O)c1ccc(F)cc1.O=C1CCC(=O)N1.
What is the InChIKey of 4-fluorobenzoic acid;pyrrolidine-2,5-dione?
The InChIKey is QJBBHRUUYXORDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2.C4H5NO2/c8-6-3-1-5(2-4-6)7(9)10;6-3-1-2-4(7)5-3/h1-4H,(H,9,10);1-2H2,(H,5,6,7).
What are the key properties of 4-fluorobenzoic acid;pyrrolidine-2,5-dione?
4-fluorobenzoic acid;pyrrolidine-2,5-dione has a molecular weight of 239.20 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzoic acid;pyrrolidine-2,5-dione is sourced from PubChem (CID 174629603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).