3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid

C12H10FNO4 — CID 162721644

IUPAC3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid
SMILESO=C1CCC(c2cc(C(=O)O)ccc2F)C(=O)N1
InChIInChI=1S/C12H10FNO4/c13-9-3-1-6(12(17)18)5-8(9)7-2-4-10(15)14-11(7)16/h1,3,5,7H,2,4H2,(H,17,18)(H,14,15,16)
InChIKeySVUVURLBUVICLN-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.04
Rot. Bonds2

About 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid

3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid (PubChem CID 162721644) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid
PubChem CID162721644
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid
SMILESO=C1CCC(c2cc(C(=O)O)ccc2F)C(=O)N1
InChIInChI=1S/C12H10FNO4/c13-9-3-1-6(12(17)18)5-8(9)7-2-4-10(15)14-11(7)16/h1,3,5,7H,2,4H2,(H,17,18)(H,14,15,16)
InChIKeySVUVURLBUVICLN-UHFFFAOYSA-N
XLogP1.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
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-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid (CID 162721644) is 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid is O=C1CCC(c2cc(C(=O)O)ccc2F)C(=O)N1.
What is the InChIKey of 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid?
The InChIKey is SVUVURLBUVICLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c13-9-3-1-6(12(17)18)5-8(9)7-2-4-10(15)14-11(7)16/h1,3,5,7H,2,4H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid?
3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid has a molecular weight of 251.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 162721644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).