(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H16Br2ClN3O6 — CID 126065040

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126065040) has the molecular formula C25H16Br2ClN3O6 and a molecular weight of 649.68 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126065040
• Molecular Formula: C25H16Br2ClN3O6
• Molecular Weight: 649.68 g/mol
• Exact Mass: 646.91
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl
• InChI: InChI=1S/C25H16Br2ClN3O6/c1-13-2-5-18(11-21(13)28)30-24(33)19(23(32)29-25(30)34)9-15-8-16(26)10-20(27)22(15)37-12-14-3-6-17(7-4-14)31(35)36/h2-11H,12H2,1H3,(H,29,32,34)/b19-9+
• InChIKey: SJMHKJHVKXWAQO-DJKKODMXSA-N
• XLogP: 6.33
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	6.33
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-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126065040) is (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl.

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

The InChIKey is SJMHKJHVKXWAQO-DJKKODMXSA-N. The full InChI is InChI=1S/C25H16Br2ClN3O6/c1-13-2-5-18(11-21(13)28)30-24(33)19(23(32)29-25(30)34)9-15-8-16(26)10-20(27)22(15)37-12-14-3-6-17(7-4-14)31(35)36/h2-11H,12H2,1H3,(H,29,32,34)/b19-9+.

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 649.68 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126065040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).