N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide

C21H14Br2ClN3O4 — CID 124545597

About N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 124545597) has the molecular formula C21H14Br2ClN3O4 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
• PubChem CID: 124545597
• Molecular Formula: C21H14Br2ClN3O4
• Molecular Weight: 567.62 g/mol
• Exact Mass: 564.90
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
• SMILES: O=C(N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H14Br2ClN3O4/c22-17-9-13(10-18(23)20(17)31-12-15-3-1-2-4-19(15)24)11-25-26-21(28)14-5-7-16(8-6-14)27(29)30/h1-11H,12H2,(H,26,28)/b25-11+
• InChIKey: DPXJVIVMSVNIBN-OPEKNORGSA-N
• XLogP: 6.12
• 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	567.62
LogP ≤ 5	6.12
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)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 124545597) is N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide is O=C(N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

The InChIKey is DPXJVIVMSVNIBN-OPEKNORGSA-N. The full InChI is InChI=1S/C21H14Br2ClN3O4/c22-17-9-13(10-18(23)20(17)31-12-15-3-1-2-4-19(15)24)11-25-26-21(28)14-5-7-16(8-6-14)27(29)30/h1-11H,12H2,(H,26,28)/b25-11+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 567.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 124545597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).