2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

C6H3Cl2FN2O4 — CID 90962586

IUPAC2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESO=C(O)C(Cl)(Cl)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C6H3Cl2FN2O4/c7-6(8,4(13)14)11-1-2(9)3(12)10-5(11)15/h1H,(H,13,14)(H,10,12,15)
InChIKeyTXIHBXBLTJQPRI-UHFFFAOYSA-N
MW257.00 g/mol
LogP-0.15
Rot. Bonds2

About 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 90962586) has the molecular formula C6H3Cl2FN2O4 and a molecular weight of 257.00 g/mol. Its IUPAC name is 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID90962586
Molecular FormulaC6H3Cl2FN2O4
Molecular Weight257.00 g/mol
Exact Mass255.95
IUPAC Name2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESO=C(O)C(Cl)(Cl)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C6H3Cl2FN2O4/c7-6(8,4(13)14)11-1-2(9)3(12)10-5(11)15/h1H,(H,13,14)(H,10,12,15)
InChIKeyTXIHBXBLTJQPRI-UHFFFAOYSA-N
XLogP-0.15
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.00
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 90962586) is 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is O=C(O)C(Cl)(Cl)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is TXIHBXBLTJQPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2FN2O4/c7-6(8,4(13)14)11-1-2(9)3(12)10-5(11)15/h1H,(H,13,14)(H,10,12,15).
What are the key properties of 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 257.00 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 90962586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).