5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C14H12N2O5 — CID 4554432

IUPAC5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OCC3CO3)cc2)C(=O)N1
InChIInChI=1S/C14H12N2O5/c17-12-11(13(18)16-14(19)15-12)5-8-1-3-9(4-2-8)20-6-10-7-21-10/h1-5,10H,6-7H2,(H2,15,16,17,18,19)
InChIKeyCHCCDQFIZLCPOC-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.21
Rot. Bonds4

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

5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4554432) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4554432
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OCC3CO3)cc2)C(=O)N1
InChIInChI=1S/C14H12N2O5/c17-12-11(13(18)16-14(19)15-12)5-8-1-3-9(4-2-8)20-6-10-7-21-10/h1-5,10H,6-7H2,(H2,15,16,17,18,19)
InChIKeyCHCCDQFIZLCPOC-UHFFFAOYSA-N
XLogP0.21
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4554432) is 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(OCC3CO3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CHCCDQFIZLCPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-12-11(13(18)16-14(19)15-12)5-8-1-3-9(4-2-8)20-6-10-7-21-10/h1-5,10H,6-7H2,(H2,15,16,17,18,19).
What are the key properties of 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 288.26 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4554432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).