[2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C25H21N7O6 — CID 6148189

About [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 6148189) has the molecular formula C25H21N7O6 and a molecular weight of 515.49 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 6148189
• Molecular Formula: C25H21N7O6
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.16
• IUPAC Name: [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: CCOc1cc(/C=N\NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H21N7O6/c1-2-37-22-14-17(8-13-21(22)38-25(34)19-9-11-20(12-10-19)32(35)36)15-26-27-23(33)16-31-29-24(28-30-31)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3,(H,27,33)/b26-15-
• InChIKey: VTJXECHGRCXGCW-YSMPRRRNSA-N
• XLogP: 3.02
• TPSA: 163.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 6148189) is [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

What is the SMILES notation for [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The canonical SMILES for [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is CCOc1cc(/C=N\NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The InChIKey is VTJXECHGRCXGCW-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H21N7O6/c1-2-37-22-14-17(8-13-21(22)38-25(34)19-9-11-20(12-10-19)32(35)36)15-26-27-23(33)16-31-29-24(28-30-31)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3,(H,27,33)/b26-15-.

What are the key properties of [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

[2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 515.49 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6148189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).