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

C25H17BrN4O9 — CID 126095194

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

(5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126095194) has the molecular formula C25H17BrN4O9 and a molecular weight of 597.33 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126095194
• Molecular Formula: C25H17BrN4O9
• Molecular Weight: 597.33 g/mol
• Exact Mass: 596.02
• IUPAC Name: (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1
• InChI: InChI=1S/C25H17BrN4O9/c1-2-38-18-7-4-16(5-8-18)28-24(32)19(23(31)27-25(28)33)12-14-11-15(26)3-9-21(14)39-22-10-6-17(29(34)35)13-20(22)30(36)37/h3-13H,2H2,1H3,(H,27,31,33)/b19-12+
• InChIKey: HHTHNWPVXIRYLW-XDHOZWIPSA-N
• XLogP: 5.12
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.33
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126095194) is (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1.

What is the InChIKey of (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is HHTHNWPVXIRYLW-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H17BrN4O9/c1-2-38-18-7-4-16(5-8-18)28-24(32)19(23(31)27-25(28)33)12-14-11-15(26)3-9-21(14)39-22-10-6-17(29(34)35)13-20(22)30(36)37/h3-13H,2H2,1H3,(H,27,31,33)/b19-12+.

What are the key properties of (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 597.33 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126095194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).