1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid

C11H6ClFN2O4 — CID 79876268

IUPAC1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H6ClFN2O4/c12-7-3-5(1-2-8(7)13)15-4-6(10(17)18)9(16)14-11(15)19/h1-4H,(H,17,18)(H,14,16,19)
InChIKeyYKSJWGNWSXOOBC-UHFFFAOYSA-N
MW284.63 g/mol
LogP1.02
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid

1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79876268) has the molecular formula C11H6ClFN2O4 and a molecular weight of 284.63 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79876268
Molecular FormulaC11H6ClFN2O4
Molecular Weight284.63 g/mol
Exact Mass284.00
IUPAC Name1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C11H6ClFN2O4/c12-7-3-5(1-2-8(7)13)15-4-6(10(17)18)9(16)14-11(15)19/h1-4H,(H,17,18)(H,14,16,19)
InChIKeyYKSJWGNWSXOOBC-UHFFFAOYSA-N
XLogP1.02
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.63
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 79876268) is 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(-c2ccc(F)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is YKSJWGNWSXOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O4/c12-7-3-5(1-2-8(7)13)15-4-6(10(17)18)9(16)14-11(15)19/h1-4H,(H,17,18)(H,14,16,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 284.63 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79876268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).