5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione

C5H5FN2O4 — CID 15001719

IUPAC5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione
SMILESCOC1(F)C(=O)NC(=O)NC1=O
InChIInChI=1S/C5H5FN2O4/c1-12-5(6)2(9)7-4(11)8-3(5)10/h1H3,(H2,7,8,9,10,11)
InChIKeyHERHIMRTTVAEBA-UHFFFAOYSA-N
MW176.10 g/mol
LogP-1.34
Rot. Bonds1

About 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione

5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione (PubChem CID 15001719) has the molecular formula C5H5FN2O4 and a molecular weight of 176.10 g/mol. Its IUPAC name is 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione
PubChem CID15001719
Molecular FormulaC5H5FN2O4
Molecular Weight176.10 g/mol
Exact Mass176.02
IUPAC Name5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione
SMILESCOC1(F)C(=O)NC(=O)NC1=O
InChIInChI=1S/C5H5FN2O4/c1-12-5(6)2(9)7-4(11)8-3(5)10/h1H3,(H2,7,8,9,10,11)
InChIKeyHERHIMRTTVAEBA-UHFFFAOYSA-N
XLogP-1.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.10
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
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 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione (CID 15001719) is 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione is COC1(F)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione?
The InChIKey is HERHIMRTTVAEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN2O4/c1-12-5(6)2(9)7-4(11)8-3(5)10/h1H3,(H2,7,8,9,10,11).
What are the key properties of 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione?
5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione has a molecular weight of 176.10 g/mol, XLogP of -1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methoxy-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 15001719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).