1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione

C12H9FN2O2 — CID 176508881

IUPAC1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione
SMILESC#Cc1cc(F)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C12H9FN2O2/c1-2-8-5-9(13)7-10(6-8)15-4-3-11(16)14-12(15)17/h1,5-7H,3-4H2,(H,14,16,17)
InChIKeyJVEDSPHAOZLFTK-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.25
Rot. Bonds1

About 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione

1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione (PubChem CID 176508881) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione
PubChem CID176508881
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione
SMILESC#Cc1cc(F)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C12H9FN2O2/c1-2-8-5-9(13)7-10(6-8)15-4-3-11(16)14-12(15)17/h1,5-7H,3-4H2,(H,14,16,17)
InChIKeyJVEDSPHAOZLFTK-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione (CID 176508881) is 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione is C#Cc1cc(F)cc(N2CCC(=O)NC2=O)c1.
What is the InChIKey of 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione?
The InChIKey is JVEDSPHAOZLFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-2-8-5-9(13)7-10(6-8)15-4-3-11(16)14-12(15)17/h1,5-7H,3-4H2,(H,14,16,17).
What are the key properties of 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione?
1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione has a molecular weight of 232.21 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176508881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).