[3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

C25H26N8O6 — CID 124529711

About [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

[3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 124529711) has the molecular formula C25H26N8O6 and a molecular weight of 534.53 g/mol. Its IUPAC name is [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
• PubChem CID: 124529711
• Molecular Formula: C25H26N8O6
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.20
• IUPAC Name: [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
• SMILES: O=C(Oc1cccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H26N8O6/c34-22(19-4-2-5-20(16-19)33(35)36)39-21-6-1-3-18(15-21)17-26-30-23-27-24(31-7-11-37-12-8-31)29-25(28-23)32-9-13-38-14-10-32/h1-6,15-17H,7-14H2,(H,27,28,29,30)/b26-17-
• InChIKey: XRVXVCKZYZQQIS-ONUIUJJFSA-N
• XLogP: 2.12
• TPSA: 157.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?

The IUPAC name of [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (CID 124529711) is [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

What is the SMILES notation for [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?

The canonical SMILES for [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is O=C(Oc1cccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?

The InChIKey is XRVXVCKZYZQQIS-ONUIUJJFSA-N. The full InChI is InChI=1S/C25H26N8O6/c34-22(19-4-2-5-20(16-19)33(35)36)39-21-6-1-3-18(15-21)17-26-30-23-27-24(31-7-11-37-12-8-31)29-25(28-23)32-9-13-38-14-10-32/h1-6,15-17H,7-14H2,(H,27,28,29,30)/b26-17-.

What are the key properties of [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?

[3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 534.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 124529711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).