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

C23H13BrN4O8 — CID 126084118

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

(5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126084118) has the molecular formula C23H13BrN4O8 and a molecular weight of 553.28 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126084118
• Molecular Formula: C23H13BrN4O8
• Molecular Weight: 553.28 g/mol
• Exact Mass: 551.99
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H13BrN4O8/c24-14-5-7-15(8-6-14)26-22(30)17(21(29)25-23(26)31)11-13-3-1-2-4-19(13)36-20-10-9-16(27(32)33)12-18(20)28(34)35/h1-12H,(H,25,29,31)/b17-11+
• InChIKey: GAISLLWZIGVCBH-GZTJUZNOSA-N
• XLogP: 4.72
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.28
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126084118) is (5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is GAISLLWZIGVCBH-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H13BrN4O8/c24-14-5-7-15(8-6-14)26-22(30)17(21(29)25-23(26)31)11-13-3-1-2-4-19(13)36-20-10-9-16(27(32)33)12-18(20)28(34)35/h1-12H,(H,25,29,31)/b17-11+.

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

(5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 553.28 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126084118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).