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

C24H14BrCl2N3O6 — CID 124533381

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

(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124533381) has the molecular formula C24H14BrCl2N3O6 and a molecular weight of 591.20 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124533381
• Molecular Formula: C24H14BrCl2N3O6
• Molecular Weight: 591.20 g/mol
• Exact Mass: 588.94
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1
• InChI: InChI=1S/C24H14BrCl2N3O6/c25-15-4-6-16(7-5-15)29-23(32)18(22(31)28-24(29)33)9-14-10-19(26)21(20(27)11-14)36-12-13-2-1-3-17(8-13)30(34)35/h1-11H,12H2,(H,28,31,33)/b18-9+
• InChIKey: GUZBBUPLFWXATC-GIJQJNRQSA-N
• XLogP: 5.91
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.20
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
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 (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124533381) is (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1.

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

The InChIKey is GUZBBUPLFWXATC-GIJQJNRQSA-N. The full InChI is InChI=1S/C24H14BrCl2N3O6/c25-15-4-6-16(7-5-15)29-23(32)18(22(31)28-24(29)33)9-14-10-19(26)21(20(27)11-14)36-12-13-2-1-3-17(8-13)30(34)35/h1-11H,12H2,(H,28,31,33)/b18-9+.

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

(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 591.20 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124533381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).