2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol

C18H22N8O4 — CID 135479235

About 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol

2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135479235) has the molecular formula C18H22N8O4 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
• PubChem CID: 135479235
• Molecular Formula: C18H22N8O4
• Molecular Weight: 414.43 g/mol
• Exact Mass: 414.18
• IUPAC Name: 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
• SMILES: O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C18H22N8O4/c27-15-13(4-3-5-14(15)26(28)29)12-19-23-16-20-17(24-6-1-2-7-24)22-18(21-16)25-8-10-30-11-9-25/h3-5,12,27H,1-2,6-11H2,(H,20,21,22,23)/b19-12+
• InChIKey: TUXQJCBHQRLPGA-XDHOZWIPSA-N
• XLogP: 1.37
• TPSA: 142.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.43
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?

The IUPAC name of 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (CID 135479235) is 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.

What is the SMILES notation for 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?

The canonical SMILES for 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1O.

What is the InChIKey of 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?

The InChIKey is TUXQJCBHQRLPGA-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H22N8O4/c27-15-13(4-3-5-14(15)26(28)29)12-19-23-16-20-17(24-6-1-2-7-24)22-18(21-16)25-8-10-30-11-9-25/h3-5,12,27H,1-2,6-11H2,(H,20,21,22,23)/b19-12+.

What are the key properties of 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?

2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 414.43 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135479235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).