1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C11H9FN2O4 — CID 112598115

IUPAC1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(F)c(N2C(=O)CC(=O)NC2=O)c1
InChIInChI=1S/C11H9FN2O4/c1-18-6-2-3-7(12)8(4-6)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyXUKZDEGMXXNZRC-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.81
Rot. Bonds2

About 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione

1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112598115) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID112598115
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(F)c(N2C(=O)CC(=O)NC2=O)c1
InChIInChI=1S/C11H9FN2O4/c1-18-6-2-3-7(12)8(4-6)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyXUKZDEGMXXNZRC-UHFFFAOYSA-N
XLogP0.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 112598115) is 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(F)c(N2C(=O)CC(=O)NC2=O)c1.
What is the InChIKey of 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XUKZDEGMXXNZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c1-18-6-2-3-7(12)8(4-6)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17).
What are the key properties of 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 252.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).