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

C20H19N9O6 — CID 135637378

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

2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135637378) has the molecular formula C20H19N9O6 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135637378
• Molecular Formula: C20H19N9O6
• Molecular Weight: 481.43 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C20H19N9O6/c30-17-5-4-16(29(33)34)10-13(17)12-21-26-19-23-18(22-14-2-1-3-15(11-14)28(31)32)24-20(25-19)27-6-8-35-9-7-27/h1-5,10-12,30H,6-9H2,(H2,22,23,24,25,26)/b21-12+
• InChIKey: REKLLDABWDSMDW-CIAFOILYSA-N
• XLogP: 2.42
• TPSA: 194.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.43
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135637378) is 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

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

The canonical SMILES for 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)c1.

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

The InChIKey is REKLLDABWDSMDW-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19N9O6/c30-17-5-4-16(29(33)34)10-13(17)12-21-26-19-23-18(22-14-2-1-3-15(11-14)28(31)32)24-20(25-19)27-6-8-35-9-7-27/h1-5,10-12,30H,6-9H2,(H2,22,23,24,25,26)/b21-12+.

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

2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 481.43 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135637378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).