(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

C17H11I2N3O5 — CID 126055186

About (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 126055186) has the molecular formula C17H11I2N3O5 and a molecular weight of 591.10 g/mol. Its IUPAC name is (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 126055186
• Molecular Formula: C17H11I2N3O5
• Molecular Weight: 591.10 g/mol
• Exact Mass: 590.88
• IUPAC Name: (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)N1
• InChI: InChI=1S/C17H11I2N3O5/c18-12-5-10(7-14-16(23)21-17(24)20-14)6-13(19)15(12)27-8-9-1-3-11(4-2-9)22(25)26/h1-7H,8H2,(H2,20,21,23,24)/b14-7+
• InChIKey: TZNKOEUBHDJNIU-VGOFMYFVSA-N
• XLogP: 3.56
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.10
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 126055186) is (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)N1.

What is the InChIKey of (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is TZNKOEUBHDJNIU-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H11I2N3O5/c18-12-5-10(7-14-16(23)21-17(24)20-14)6-13(19)15(12)27-8-9-1-3-11(4-2-9)22(25)26/h1-7H,8H2,(H2,20,21,23,24)/b14-7+.

What are the key properties of (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?

(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 591.10 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126055186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).