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

C10H12FN3O6 — CID 81298515

IUPACethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1c(=O)c([N+](=O)[O-])cn(CC)c1=O
InChIInChI=1S/C10H12FN3O6/c1-3-12-5-6(14(18)19)8(15)13(10(12)17)7(11)9(16)20-4-2/h5,7H,3-4H2,1-2H3
InChIKeyYEETWNWXMKSPDZ-UHFFFAOYSA-N
MW289.22 g/mol
LogP-0.03
Rot. Bonds5

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

ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate (PubChem CID 81298515) has the molecular formula C10H12FN3O6 and a molecular weight of 289.22 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate
PubChem CID81298515
Molecular FormulaC10H12FN3O6
Molecular Weight289.22 g/mol
Exact Mass289.07
IUPAC Nameethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1c(=O)c([N+](=O)[O-])cn(CC)c1=O
InChIInChI=1S/C10H12FN3O6/c1-3-12-5-6(14(18)19)8(15)13(10(12)17)7(11)9(16)20-4-2/h5,7H,3-4H2,1-2H3
InChIKeyYEETWNWXMKSPDZ-UHFFFAOYSA-N
XLogP-0.03
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 5-0.03
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'}

Analyze ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate (CID 81298515) is ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1c(=O)c([N+](=O)[O-])cn(CC)c1=O.
What is the InChIKey of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate?
The InChIKey is YEETWNWXMKSPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O6/c1-3-12-5-6(14(18)19)8(15)13(10(12)17)7(11)9(16)20-4-2/h5,7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate?
ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate has a molecular weight of 289.22 g/mol, XLogP of -0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-5-nitro-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81298515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).