[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C28H19ClN4O6 — CID 126231239

About [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126231239) has the molecular formula C28H19ClN4O6 and a molecular weight of 542.94 g/mol. Its IUPAC name is [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126231239
• Molecular Formula: C28H19ClN4O6
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.10
• IUPAC Name: [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: O=C(NN=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C28H19ClN4O6/c29-24-10-3-2-9-23(24)27(35)31-21-8-5-7-19(16-21)26(34)32-30-17-20-6-1-4-11-25(20)39-28(36)18-12-14-22(15-13-18)33(37)38/h1-17H,(H,31,35)(H,32,34)
• InChIKey: OCQBQCKVCMOFRJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 140.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.94
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
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 [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126231239) is [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

What is the SMILES notation for [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The canonical SMILES for [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(NN=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)c2ccccc2Cl)c1.

What is the InChIKey of [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The InChIKey is OCQBQCKVCMOFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O6/c29-24-10-3-2-9-23(24)27(35)31-21-8-5-7-19(16-21)26(34)32-30-17-20-6-1-4-11-25(20)39-28(36)18-12-14-22(15-13-18)33(37)38/h1-17H,(H,31,35)(H,32,34).

What are the key properties of [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 542.94 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126231239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).