1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate

C10H8FN3O4 — CID 141308503

IUPAC1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H8FN3O4/c1-5(3-12)9(16)18-6(2)14-4-7(11)8(15)13-10(14)17/h4,6H,1H2,2H3,(H,13,15,17)
InChIKeyMDGZZGMTVSKGJE-UHFFFAOYSA-N
MW253.19 g/mol
LogP-0.18
Rot. Bonds3

About 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate

1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate (PubChem CID 141308503) has the molecular formula C10H8FN3O4 and a molecular weight of 253.19 g/mol. Its IUPAC name is 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate
PubChem CID141308503
Molecular FormulaC10H8FN3O4
Molecular Weight253.19 g/mol
Exact Mass253.05
IUPAC Name1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H8FN3O4/c1-5(3-12)9(16)18-6(2)14-4-7(11)8(15)13-10(14)17/h4,6H,1H2,2H3,(H,13,15,17)
InChIKeyMDGZZGMTVSKGJE-UHFFFAOYSA-N
XLogP-0.18
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate 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 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate (CID 141308503) is 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate?
The InChIKey is MDGZZGMTVSKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O4/c1-5(3-12)9(16)18-6(2)14-4-7(11)8(15)13-10(14)17/h4,6H,1H2,2H3,(H,13,15,17).
What are the key properties of 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate?
1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate has a molecular weight of 253.19 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 141308503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).