2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

C19H13I2N3O3 — CID 126195057

About 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126195057) has the molecular formula C19H13I2N3O3 and a molecular weight of 585.14 g/mol. Its IUPAC name is 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126195057
• Molecular Formula: C19H13I2N3O3
• Molecular Weight: 585.14 g/mol
• Exact Mass: 584.90
• IUPAC Name: 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
• SMILES: CN1C(=O)N/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O
• InChI: InChI=1S/C19H13I2N3O3/c1-24-18(25)16(23-19(24)26)7-13-6-14(20)8-15(21)17(13)27-10-12-5-3-2-4-11(12)9-22/h2-8H,10H2,1H3,(H,23,26)/b16-7+
• InChIKey: ARYBBVWAAZECTM-FRKPEAEDSA-N
• XLogP: 3.87
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.14
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126195057) is 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is CN1C(=O)N/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O.

What is the InChIKey of 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

The InChIKey is ARYBBVWAAZECTM-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H13I2N3O3/c1-24-18(25)16(23-19(24)26)7-13-6-14(20)8-15(21)17(13)27-10-12-5-3-2-4-11(12)9-22/h2-8H,10H2,1H3,(H,23,26)/b16-7+.

What are the key properties of 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?

2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 585.14 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-diiodo-6-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126195057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).