ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate

C8H8FN3O6 — CID 81298156

IUPACethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)C(F)n1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H8FN3O6/c1-2-18-7(14)5(9)11-3-4(12(16)17)6(13)10-8(11)15/h3,5H,2H2,1H3,(H,10,13,15)
InChIKeyKDJPCJJFUHQQLE-UHFFFAOYSA-N
MW261.17 g/mol
LogP-0.52
Rot. Bonds4

About ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate

ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 81298156) has the molecular formula C8H8FN3O6 and a molecular weight of 261.17 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID81298156
Molecular FormulaC8H8FN3O6
Molecular Weight261.17 g/mol
Exact Mass261.04
IUPAC Nameethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)C(F)n1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H8FN3O6/c1-2-18-7(14)5(9)11-3-4(12(16)17)6(13)10-8(11)15/h3,5H,2H2,1H3,(H,10,13,15)
InChIKeyKDJPCJJFUHQQLE-UHFFFAOYSA-N
XLogP-0.52
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate (CID 81298156) is ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate is CCOC(=O)C(F)n1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is KDJPCJJFUHQQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O6/c1-2-18-7(14)5(9)11-3-4(12(16)17)6(13)10-8(11)15/h3,5H,2H2,1H3,(H,10,13,15).
What are the key properties of ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate?
ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 261.17 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 81298156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).