4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid

C11H7FN2O4 — CID 53222369

IUPAC4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1F
InChIInChI=1S/C11H7FN2O4/c12-8-3-5(1-2-6(8)10(16)17)7-4-13-11(18)14-9(7)15/h1-4H,(H,16,17)(H2,13,14,15,18)
InChIKeyMZQUDXOSEYEQTR-UHFFFAOYSA-N
MW250.19 g/mol
LogP0.57
Rot. Bonds2

About 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid

4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid (PubChem CID 53222369) has the molecular formula C11H7FN2O4 and a molecular weight of 250.19 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid
PubChem CID53222369
Molecular FormulaC11H7FN2O4
Molecular Weight250.19 g/mol
Exact Mass250.04
IUPAC Name4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1F
InChIInChI=1S/C11H7FN2O4/c12-8-3-5(1-2-6(8)10(16)17)7-4-13-11(18)14-9(7)15/h1-4H,(H,16,17)(H2,13,14,15,18)
InChIKeyMZQUDXOSEYEQTR-UHFFFAOYSA-N
XLogP0.57
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid (CID 53222369) is 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid is O=C(O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1F.
What is the InChIKey of 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid?
The InChIKey is MZQUDXOSEYEQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O4/c12-8-3-5(1-2-6(8)10(16)17)7-4-13-11(18)14-9(7)15/h1-4H,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid?
4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid has a molecular weight of 250.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 53222369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).