2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C21H14BrI2N3O4 — CID 17245257

About 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 17245257) has the molecular formula C21H14BrI2N3O4 and a molecular weight of 706.07 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 17245257
• Molecular Formula: C21H14BrI2N3O4
• Molecular Weight: 706.07 g/mol
• Exact Mass: 704.83
• IUPAC Name: 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)c1ccccc1Br
• InChI: InChI=1S/C21H14BrI2N3O4/c22-17-4-2-1-3-16(17)21(28)26-25-11-14-9-18(23)20(19(24)10-14)31-12-13-5-7-15(8-6-13)27(29)30/h1-11H,12H2,(H,26,28)/b25-11+
• InChIKey: JDTUUYMGXGGRFE-OPEKNORGSA-N
• XLogP: 5.91
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.07
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 17245257) is 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)c1ccccc1Br.

What is the InChIKey of 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The InChIKey is JDTUUYMGXGGRFE-OPEKNORGSA-N. The full InChI is InChI=1S/C21H14BrI2N3O4/c22-17-4-2-1-3-16(17)21(28)26-25-11-14-9-18(23)20(19(24)10-14)31-12-13-5-7-15(8-6-13)27(29)30/h1-11H,12H2,(H,26,28)/b25-11+.

What are the key properties of 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 706.07 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).