1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid

C12H9FN2O4 — CID 79874454

IUPAC1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)O)c(=O)[nH]c2=O)cc1F
InChIInChI=1S/C12H9FN2O4/c1-6-2-3-7(4-9(6)13)15-5-8(11(17)18)10(16)14-12(15)19/h2-5H,1H3,(H,17,18)(H,14,16,19)
InChIKeyZWAIWXBNIMQOTC-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.67
Rot. Bonds2

About 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid

1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79874454) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79874454
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)O)c(=O)[nH]c2=O)cc1F
InChIInChI=1S/C12H9FN2O4/c1-6-2-3-7(4-9(6)13)15-5-8(11(17)18)10(16)14-12(15)19/h2-5H,1H3,(H,17,18)(H,14,16,19)
InChIKeyZWAIWXBNIMQOTC-UHFFFAOYSA-N
XLogP0.67
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 79874454) is 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid is Cc1ccc(-n2cc(C(=O)O)c(=O)[nH]c2=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is ZWAIWXBNIMQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4/c1-6-2-3-7(4-9(6)13)15-5-8(11(17)18)10(16)14-12(15)19/h2-5H,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 264.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79874454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).