2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol

C23H19BrN8O4 — CID 135419786

About 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol

2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol (PubChem CID 135419786) has the molecular formula C23H19BrN8O4 and a molecular weight of 551.36 g/mol. Its IUPAC name is 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
• PubChem CID: 135419786
• Molecular Formula: C23H19BrN8O4
• Molecular Weight: 551.36 g/mol
• Exact Mass: 550.07
• IUPAC Name: 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
• SMILES: COc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C23H19BrN8O4/c1-36-18-9-7-16(8-10-18)27-22-28-21(26-15-5-3-2-4-6-15)29-23(30-22)31-25-13-14-11-17(32(34)35)12-19(24)20(14)33/h2-13,33H,1H3,(H3,26,27,28,29,30,31)/b25-13+
• InChIKey: FUYJWFHUKKRSIP-DHRITJCHSA-N
• XLogP: 5.19
• TPSA: 159.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.36
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
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-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol?

The IUPAC name of 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol (CID 135419786) is 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol.

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

The canonical SMILES for 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol is COc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)nc(Nc3ccccc3)n2)cc1.

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

The InChIKey is FUYJWFHUKKRSIP-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19BrN8O4/c1-36-18-9-7-16(8-10-18)27-22-28-21(26-15-5-3-2-4-6-15)29-23(30-22)31-25-13-14-11-17(32(34)35)12-19(24)20(14)33/h2-13,33H,1H3,(H3,26,27,28,29,30,31)/b25-13+.

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

2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol has a molecular weight of 551.36 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 135419786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).