2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid

C8H8FN3O6 — CID 81298416

IUPAC2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C8H8FN3O6/c1-2-10-3-4(12(17)18)6(13)11(8(10)16)5(9)7(14)15/h3,5H,2H2,1H3,(H,14,15)
InChIKeyTWZHMRBDJUUGFP-UHFFFAOYSA-N
MW261.16 g/mol
LogP-0.51
Rot. Bonds4

About 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid

2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid (PubChem CID 81298416) has the molecular formula C8H8FN3O6 and a molecular weight of 261.16 g/mol. Its IUPAC name is 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
PubChem CID81298416
Molecular FormulaC8H8FN3O6
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Name2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C8H8FN3O6/c1-2-10-3-4(12(17)18)6(13)11(8(10)16)5(9)7(14)15/h3,5H,2H2,1H3,(H,14,15)
InChIKeyTWZHMRBDJUUGFP-UHFFFAOYSA-N
XLogP-0.51
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 5-0.51
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 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid (CID 81298416) is 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid is CCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O.
What is the InChIKey of 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The InChIKey is TWZHMRBDJUUGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3O6/c1-2-10-3-4(12(17)18)6(13)11(8(10)16)5(9)7(14)15/h3,5H,2H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid has a molecular weight of 261.16 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81298416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).