4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C20H15IN4O5 — CID 126106396

About 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126106396) has the molecular formula C20H15IN4O5 and a molecular weight of 518.27 g/mol. Its IUPAC name is 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126106396
• Molecular Formula: C20H15IN4O5
• Molecular Weight: 518.27 g/mol
• Exact Mass: 518.01
• IUPAC Name: 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])cc2I)cc1
• InChI: InChI=1S/C20H15IN4O5/c21-16-10-14(11-23-24-19-17(25(28)29)2-1-9-22-19)5-8-18(16)30-12-13-3-6-15(7-4-13)20(26)27/h1-11H,12H2,(H,22,24)(H,26,27)/b23-11-
• InChIKey: PLGSPIMPSDWJBC-KSEXSDGBSA-N
• XLogP: 4.32
• TPSA: 126.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.27
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126106396) is 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])cc2I)cc1.

What is the InChIKey of 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is PLGSPIMPSDWJBC-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H15IN4O5/c21-16-10-14(11-23-24-19-17(25(28)29)2-1-9-22-19)5-8-18(16)30-12-13-3-6-15(7-4-13)20(26)27/h1-11H,12H2,(H,22,24)(H,26,27)/b23-11-.

What are the key properties of 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 518.27 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126106396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).