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

C19H13Br2ClN2O4 — CID 126050847

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

(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126050847) has the molecular formula C19H13Br2ClN2O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126050847
• Molecular Formula: C19H13Br2ClN2O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 525.89
• IUPAC Name: (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O
• InChI: InChI=1S/C19H13Br2ClN2O4/c1-2-28-16-10(6-11(20)8-15(16)21)7-14-17(25)23-19(27)24(18(14)26)13-5-3-4-12(22)9-13/h3-9H,2H2,1H3,(H,23,25,27)/b14-7+
• InChIKey: BZTNOUIZTAWPIV-VGOFMYFVSA-N
• XLogP: 4.93
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
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-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126050847) is (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O.

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

The InChIKey is BZTNOUIZTAWPIV-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H13Br2ClN2O4/c1-2-28-16-10(6-11(20)8-15(16)21)7-14-17(25)23-19(27)24(18(14)26)13-5-3-4-12(22)9-13/h3-9H,2H2,1H3,(H,23,25,27)/b14-7+.

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

(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 528.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126050847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).