ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate

C9H10FN3O6 — CID 81298299

IUPACethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)C(F)n1c(=O)c([N+](=O)[O-])cn(C)c1=O
InChIInChI=1S/C9H10FN3O6/c1-3-19-8(15)6(10)12-7(14)5(13(17)18)4-11(2)9(12)16/h4,6H,3H2,1-2H3
InChIKeyPGBXINDYWSOQJO-UHFFFAOYSA-N
MW275.19 g/mol
LogP-0.51
Rot. Bonds4

About ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate

ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate (PubChem CID 81298299) has the molecular formula C9H10FN3O6 and a molecular weight of 275.19 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
PubChem CID81298299
Molecular FormulaC9H10FN3O6
Molecular Weight275.19 g/mol
Exact Mass275.06
IUPAC Nameethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)C(F)n1c(=O)c([N+](=O)[O-])cn(C)c1=O
InChIInChI=1S/C9H10FN3O6/c1-3-19-8(15)6(10)12-7(14)5(13(17)18)4-11(2)9(12)16/h4,6H,3H2,1-2H3
InChIKeyPGBXINDYWSOQJO-UHFFFAOYSA-N
XLogP-0.51
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate (CID 81298299) is ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate is CCOC(=O)C(F)n1c(=O)c([N+](=O)[O-])cn(C)c1=O.
What is the InChIKey of ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
The InChIKey is PGBXINDYWSOQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O6/c1-3-19-8(15)6(10)12-7(14)5(13(17)18)4-11(2)9(12)16/h4,6H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate?
ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate has a molecular weight of 275.19 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 81298299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).