N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C22H17BrClN3O4 — CID 126376855

About N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126376855) has the molecular formula C22H17BrClN3O4 and a molecular weight of 502.75 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• PubChem CID: 126376855
• Molecular Formula: C22H17BrClN3O4
• Molecular Weight: 502.75 g/mol
• Exact Mass: 501.01
• IUPAC Name: N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• SMILES: O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C22H17BrClN3O4/c23-18-9-10-21(31-14-16-6-1-3-7-19(16)24)17(11-18)13-25-26-22(28)12-15-5-2-4-8-20(15)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+
• InChIKey: JPKSASGJWZXTFV-DHRITJCHSA-N
• XLogP: 5.28
• 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	502.75
LogP ≤ 5	5.28
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)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126376855) is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

What is the SMILES notation for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The canonical SMILES for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)ccc1OCc1ccccc1Cl.

What is the InChIKey of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The InChIKey is JPKSASGJWZXTFV-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17BrClN3O4/c23-18-9-10-21(31-14-16-6-1-3-7-19(16)24)17(11-18)13-25-26-22(28)12-15-5-2-4-8-20(15)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+.

What are the key properties of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 502.75 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126376855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).