5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C15H12I2N2O4 — CID 3490206

About 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 3490206) has the molecular formula C15H12I2N2O4 and a molecular weight of 538.08 g/mol. Its IUPAC name is 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 3490206
• Molecular Formula: C15H12I2N2O4
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.89
• IUPAC Name: 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
• SMILES: C=CCN1C(=O)NC(=O)C(=Cc2cc(I)cc(I)c2OC)C1=O
• InChI: InChI=1S/C15H12I2N2O4/c1-3-4-19-14(21)10(13(20)18-15(19)22)6-8-5-9(16)7-11(17)12(8)23-2/h3,5-7H,1,4H2,2H3,(H,18,20,22)
• InChIKey: IRDDFRDTAGGAMZ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	2.55
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': 'iodine', '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 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 3490206) is 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(=Cc2cc(I)cc(I)c2OC)C1=O.

What is the InChIKey of 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?

The InChIKey is IRDDFRDTAGGAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12I2N2O4/c1-3-4-19-14(21)10(13(20)18-15(19)22)6-8-5-9(16)7-11(17)12(8)23-2/h3,5-7H,1,4H2,2H3,(H,18,20,22).

What are the key properties of 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?

5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 538.08 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3490206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).