5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde

C5H5FN2O3 — CID 78172085

IUPAC5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde
SMILESO=CC1NC(=O)NC(=O)C1F
InChIInChI=1S/C5H5FN2O3/c6-3-2(1-9)7-5(11)8-4(3)10/h1-3H,(H2,7,8,10,11)
InChIKeyBHJRXJOZBXKCIM-UHFFFAOYSA-N
MW160.10 g/mol
LogP-1.27
Rot. Bonds1

About 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde

5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde (PubChem CID 78172085) has the molecular formula C5H5FN2O3 and a molecular weight of 160.10 g/mol. Its IUPAC name is 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde
PubChem CID78172085
Molecular FormulaC5H5FN2O3
Molecular Weight160.10 g/mol
Exact Mass160.03
IUPAC Name5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde
SMILESO=CC1NC(=O)NC(=O)C1F
InChIInChI=1S/C5H5FN2O3/c6-3-2(1-9)7-5(11)8-4(3)10/h1-3H,(H2,7,8,10,11)
InChIKeyBHJRXJOZBXKCIM-UHFFFAOYSA-N
XLogP-1.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.10
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde?
The IUPAC name of 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde (CID 78172085) is 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde.
What is the SMILES notation for 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde?
The canonical SMILES for 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde is O=CC1NC(=O)NC(=O)C1F.
What is the InChIKey of 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde?
The InChIKey is BHJRXJOZBXKCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN2O3/c6-3-2(1-9)7-5(11)8-4(3)10/h1-3H,(H2,7,8,10,11).
What are the key properties of 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde?
5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde has a molecular weight of 160.10 g/mol, XLogP of -1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,6-dioxo-1,3-diazinane-4-carbaldehyde is sourced from PubChem (CID 78172085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).