5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C24H22BrN3O6 — CID 3659904

About 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3659904) has the molecular formula C24H22BrN3O6 and a molecular weight of 528.36 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 3659904
• Molecular Formula: C24H22BrN3O6
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.07
• IUPAC Name: 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H22BrN3O6/c25-17-9-10-21(34-14-15-5-4-8-19(11-15)28(32)33)16(12-17)13-20-22(29)26-24(31)27(23(20)30)18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14H2,(H,26,29,31)
• InChIKey: LOCOYNSTONEENT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	4.73
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 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 3659904) is 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is LOCOYNSTONEENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O6/c25-17-9-10-21(34-14-15-5-4-8-19(11-15)28(32)33)16(12-17)13-20-22(29)26-24(31)27(23(20)30)18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14H2,(H,26,29,31).

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

5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 528.36 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3659904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).