(5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H13Br3N2O4 — CID 124533579

About (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124533579) has the molecular formula C20H13Br3N2O4 and a molecular weight of 585.05 g/mol. Its IUPAC name is (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124533579
• Molecular Formula: C20H13Br3N2O4
• Molecular Weight: 585.05 g/mol
• Exact Mass: 581.84
• IUPAC Name: (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Br
• InChI: InChI=1S/C20H13Br3N2O4/c1-2-6-29-17-15(22)8-11(9-16(17)23)7-14-18(26)24-20(28)25(19(14)27)13-5-3-4-12(21)10-13/h2-5,7-10H,1,6H2,(H,24,26,28)/b14-7-
• InChIKey: DKDNKIYRGHWTCT-AUWJEWJLSA-N
• XLogP: 5.21
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.05
LogP ≤ 5	5.21
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': 'isolated_alkene', '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 (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 124533579) is (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1Br.

What is the InChIKey of (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is DKDNKIYRGHWTCT-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H13Br3N2O4/c1-2-6-29-17-15(22)8-11(9-16(17)23)7-14-18(26)24-20(28)25(19(14)27)13-5-3-4-12(21)10-13/h2-5,7-10H,1,6H2,(H,24,26,28)/b14-7-.

What are the key properties of (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 585.05 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).