(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C24H11Br3F3N3O6 — CID 126097026

About (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126097026) has the molecular formula C24H11Br3F3N3O6 and a molecular weight of 734.07 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126097026
• Molecular Formula: C24H11Br3F3N3O6
• Molecular Weight: 734.07 g/mol
• Exact Mass: 730.82
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H11Br3F3N3O6/c25-13-2-4-15(5-3-13)32-22(35)16(21(34)31-23(32)36)8-11-7-14(26)10-17(27)20(11)39-19-6-1-12(24(28,29)30)9-18(19)33(37)38/h1-10H,(H,31,34,36)/b16-8+
• InChIKey: NBYOBRSANORGCL-LZYBPNLTSA-N
• XLogP: 7.36
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.07
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126097026) is (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NBYOBRSANORGCL-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H11Br3F3N3O6/c25-13-2-4-15(5-3-13)32-22(35)16(21(34)31-23(32)36)8-11-7-14(26)10-17(27)20(11)39-19-6-1-12(24(28,29)30)9-18(19)33(37)38/h1-10H,(H,31,34,36)/b16-8+.

What are the key properties of (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 734.07 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126097026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).