2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid

C6H4ClFN2O4 — CID 81297004

IUPAC2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)n1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C6H4ClFN2O4/c7-2-1-10(3(8)5(12)13)6(14)9-4(2)11/h1,3H,(H,12,13)(H,9,11,14)
InChIKeyBWGNWYXWYCFFCF-UHFFFAOYSA-N
MW222.56 g/mol
LogP-0.26
Rot. Bonds2

About 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid

2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid (PubChem CID 81297004) has the molecular formula C6H4ClFN2O4 and a molecular weight of 222.56 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid
PubChem CID81297004
Molecular FormulaC6H4ClFN2O4
Molecular Weight222.56 g/mol
Exact Mass221.98
IUPAC Name2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)n1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C6H4ClFN2O4/c7-2-1-10(3(8)5(12)13)6(14)9-4(2)11/h1,3H,(H,12,13)(H,9,11,14)
InChIKeyBWGNWYXWYCFFCF-UHFFFAOYSA-N
XLogP-0.26
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.56
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid (CID 81297004) is 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid is O=C(O)C(F)n1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The InChIKey is BWGNWYXWYCFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFN2O4/c7-2-1-10(3(8)5(12)13)6(14)9-4(2)11/h1,3H,(H,12,13)(H,9,11,14).
What are the key properties of 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid has a molecular weight of 222.56 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81297004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).