2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C20H13I2N5O3 — CID 126101561

About 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126101561) has the molecular formula C20H13I2N5O3 and a molecular weight of 625.16 g/mol. Its IUPAC name is 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126101561
• Molecular Formula: C20H13I2N5O3
• Molecular Weight: 625.16 g/mol
• Exact Mass: 624.91
• IUPAC Name: 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(I)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1I
• InChI: InChI=1S/C20H13I2N5O3/c21-16-8-13(11-25-26-20-18(27(28)29)6-3-7-24-20)9-17(22)19(16)30-12-15-5-2-1-4-14(15)10-23/h1-9,11H,12H2,(H,24,26)/b25-11-
• InChIKey: GVHIJBIYPCOYPD-GATIEOLUSA-N
• XLogP: 5.10
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.16
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 126101561) is 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(I)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1I.

What is the InChIKey of 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is GVHIJBIYPCOYPD-GATIEOLUSA-N. The full InChI is InChI=1S/C20H13I2N5O3/c21-16-8-13(11-25-26-20-18(27(28)29)6-3-7-24-20)9-17(22)19(16)30-12-15-5-2-1-4-14(15)10-23/h1-9,11H,12H2,(H,24,26)/b25-11-.

What are the key properties of 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 625.16 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126101561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).