(5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

C24H14Br3N3O6 — CID 126066598

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

(5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126066598) has the molecular formula C24H14Br3N3O6 and a molecular weight of 680.10 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126066598
• Molecular Formula: C24H14Br3N3O6
• Molecular Weight: 680.10 g/mol
• Exact Mass: 676.84
• IUPAC Name: (5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H14Br3N3O6/c25-15-6-4-13(5-7-15)12-36-21-14(8-16(26)10-20(21)27)9-19-22(31)28-24(33)29(23(19)32)17-2-1-3-18(11-17)30(34)35/h1-11H,12H2,(H,28,31,33)/b19-9+
• InChIKey: YKFPHIHPMXTHMS-DJKKODMXSA-N
• XLogP: 6.13
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.10
LogP ≤ 5	6.13
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)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126066598) is (5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1OCc1ccc(Br)cc1.

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

The InChIKey is YKFPHIHPMXTHMS-DJKKODMXSA-N. The full InChI is InChI=1S/C24H14Br3N3O6/c25-15-6-4-13(5-7-15)12-36-21-14(8-16(26)10-20(21)27)9-19-22(31)28-24(33)29(23(19)32)17-2-1-3-18(11-17)30(34)35/h1-11H,12H2,(H,28,31,33)/b19-9+.

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

(5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 680.10 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126066598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).