[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C22H14Br2ClN3O6 — CID 6157941

About [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6157941) has the molecular formula C22H14Br2ClN3O6 and a molecular weight of 611.63 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 6157941
• Molecular Formula: C22H14Br2ClN3O6
• Molecular Weight: 611.63 g/mol
• Exact Mass: 608.89
• IUPAC Name: [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1Br)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H14Br2ClN3O6/c23-14-5-7-19(34-22(30)16-3-1-2-4-18(16)25)13(9-14)11-26-27-21(29)12-33-20-8-6-15(28(31)32)10-17(20)24/h1-11H,12H2,(H,27,29)/b26-11-
• InChIKey: CKBYNNXNRNCWGA-RAWMCFOBSA-N
• XLogP: 5.52
• TPSA: 120.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 6157941) is [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(COc1ccc([N+](=O)[O-])cc1Br)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1Cl.

What is the InChIKey of [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The InChIKey is CKBYNNXNRNCWGA-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H14Br2ClN3O6/c23-14-5-7-19(34-22(30)16-3-1-2-4-18(16)25)13(9-14)11-26-27-21(29)12-33-20-8-6-15(28(31)32)10-17(20)24/h1-11H,12H2,(H,27,29)/b26-11-.

What are the key properties of [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 611.63 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6157941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).