2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid

C11H9FN2O4 — CID 175752209

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid
SMILESO=C1CCN(c2cc(F)ccc2C(=O)O)C(=O)N1
InChIInChI=1S/C11H9FN2O4/c12-6-1-2-7(10(16)17)8(5-6)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18)
InChIKeyDXFVQTNCNDEVBO-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.97
Rot. Bonds2

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid

2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid (PubChem CID 175752209) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid
PubChem CID175752209
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid
SMILESO=C1CCN(c2cc(F)ccc2C(=O)O)C(=O)N1
InChIInChI=1S/C11H9FN2O4/c12-6-1-2-7(10(16)17)8(5-6)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18)
InChIKeyDXFVQTNCNDEVBO-UHFFFAOYSA-N
XLogP0.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid (CID 175752209) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid is O=C1CCN(c2cc(F)ccc2C(=O)O)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid?
The InChIKey is DXFVQTNCNDEVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c12-6-1-2-7(10(16)17)8(5-6)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid?
2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid has a molecular weight of 252.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 175752209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).