(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C17H9Br2ClN2O4 — CID 94845379

About (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 94845379) has the molecular formula C17H9Br2ClN2O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 94845379
• Molecular Formula: C17H9Br2ClN2O4
• Molecular Weight: 500.53 g/mol
• Exact Mass: 497.86
• IUPAC Name: (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C17H9Br2ClN2O4/c18-9-5-8(14(23)13(19)7-9)6-12-15(24)21-17(26)22(16(12)25)11-3-1-10(20)2-4-11/h1-7,23H,(H,21,24,26)/b12-6+
• InChIKey: PIIFKOYRFHCGNS-WUXMJOGZSA-N
• XLogP: 4.24
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 94845379) is (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O.

What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is PIIFKOYRFHCGNS-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H9Br2ClN2O4/c18-9-5-8(14(23)13(19)7-9)6-12-15(24)21-17(26)22(16(12)25)11-3-1-10(20)2-4-11/h1-7,23H,(H,21,24,26)/b12-6+.

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

(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 500.53 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 94845379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).