N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C22H17Br2N3O4 — CID 126378663

About N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126378663) has the molecular formula C22H17Br2N3O4 and a molecular weight of 547.20 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• PubChem CID: 126378663
• Molecular Formula: C22H17Br2N3O4
• Molecular Weight: 547.20 g/mol
• Exact Mass: 544.96
• IUPAC Name: N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• SMILES: O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1
• InChI: InChI=1S/C22H17Br2N3O4/c23-18-8-5-15(6-9-18)14-31-21-10-7-16(11-19(21)24)13-25-26-22(28)12-17-3-1-2-4-20(17)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+
• InChIKey: XUQRJSPKJJIOJX-DHRITJCHSA-N
• XLogP: 5.39
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.20
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126378663) is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1.

What is the InChIKey of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The InChIKey is XUQRJSPKJJIOJX-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17Br2N3O4/c23-18-8-5-15(6-9-18)14-31-21-10-7-16(11-19(21)24)13-25-26-22(28)12-17-3-1-2-4-20(17)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+.

What are the key properties of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 547.20 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126378663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).