(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C21H12I2N4O5 — CID 126406018

About (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126406018) has the molecular formula C21H12I2N4O5 and a molecular weight of 654.16 g/mol. Its IUPAC name is (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 126406018
• Molecular Formula: C21H12I2N4O5
• Molecular Weight: 654.16 g/mol
• Exact Mass: 653.89
• IUPAC Name: (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)c(Oc2ccc([N+](=O)[O-])cn2)c(I)c1
• InChI: InChI=1S/C21H12I2N4O5/c22-16-9-12(8-15-20(28)25-26(21(15)29)13-4-2-1-3-5-13)10-17(23)19(16)32-18-7-6-14(11-24-18)27(30)31/h1-11H,(H,25,28)/b15-8-
• InChIKey: YRNJCGFEMRGKML-NVNXTCNLSA-N
• XLogP: 4.45
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.16
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126406018) is (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

What is the SMILES notation for (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The canonical SMILES for (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)c(Oc2ccc([N+](=O)[O-])cn2)c(I)c1.

What is the InChIKey of (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The InChIKey is YRNJCGFEMRGKML-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H12I2N4O5/c22-16-9-12(8-15-20(28)25-26(21(15)29)13-4-2-1-3-5-13)10-17(23)19(16)32-18-7-6-14(11-24-18)27(30)31/h1-11H,(H,25,28)/b15-8-.

What are the key properties of (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 654.16 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126406018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).