2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide

C9H12FN3O5 — CID 113405802

IUPAC2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C9H12FN3O5/c1-18-3-2-11-5(14)4-13-8(16)6(10)7(15)12-9(13)17/h6H,2-4H2,1H3,(H,11,14)(H,12,15,17)
InChIKeyOWFZYBMDUYDFFA-UHFFFAOYSA-N
MW261.21 g/mol
LogP-1.83
Rot. Bonds5

About 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide

2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 113405802) has the molecular formula C9H12FN3O5 and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide
PubChem CID113405802
Molecular FormulaC9H12FN3O5
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)NC(=O)C(F)C1=O
InChIInChI=1S/C9H12FN3O5/c1-18-3-2-11-5(14)4-13-8(16)6(10)7(15)12-9(13)17/h6H,2-4H2,1H3,(H,11,14)(H,12,15,17)
InChIKeyOWFZYBMDUYDFFA-UHFFFAOYSA-N
XLogP-1.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide (CID 113405802) is 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)NC(=O)C(F)C1=O.
What is the InChIKey of 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is OWFZYBMDUYDFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O5/c1-18-3-2-11-5(14)4-13-8(16)6(10)7(15)12-9(13)17/h6H,2-4H2,1H3,(H,11,14)(H,12,15,17).
What are the key properties of 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide?
2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 261.21 g/mol, XLogP of -1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 113405802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).