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

C30H19Br2N3O6 — CID 126053564

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

5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126053564) has the molecular formula C30H19Br2N3O6 and a molecular weight of 677.31 g/mol. Its IUPAC name is 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126053564
• Molecular Formula: C30H19Br2N3O6
• Molecular Weight: 677.31 g/mol
• Exact Mass: 674.96
• IUPAC Name: 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1C(=Cc2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C30H19Br2N3O6/c31-21-15-20(27(26(32)17-21)41-18-19-11-13-24(14-12-19)35(39)40)16-25-28(36)33(22-7-3-1-4-8-22)30(38)34(29(25)37)23-9-5-2-6-10-23/h1-17H,18H2
• InChIKey: MYTAMJCSWHFOQO-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.31
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
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 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126053564) is 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.

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

The InChIKey is MYTAMJCSWHFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Br2N3O6/c31-21-15-20(27(26(32)17-21)41-18-19-11-13-24(14-12-19)35(39)40)16-25-28(36)33(22-7-3-1-4-8-22)30(38)34(29(25)37)23-9-5-2-6-10-23/h1-17H,18H2.

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

5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 677.31 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126053564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).