5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C13H12N2O4 — CID 2803048

IUPAC5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N2O4/c1-2-19-9-5-3-8(4-6-9)7-10-11(16)14-13(18)15-12(10)17/h3-7H,2H2,1H3,(H2,14,15,16,17,18)
InChIKeyCUPNAIUIJDQPFZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.83
Rot. Bonds3

About 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2803048) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2803048
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C13H12N2O4/c1-2-19-9-5-3-8(4-6-9)7-10-11(16)14-13(18)15-12(10)17/h3-7H,2H2,1H3,(H2,14,15,16,17,18)
InChIKeyCUPNAIUIJDQPFZ-UHFFFAOYSA-N
XLogP0.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2803048) is 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CUPNAIUIJDQPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-9-5-3-8(4-6-9)7-10-11(16)14-13(18)15-12(10)17/h3-7H,2H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 260.25 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2803048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).