2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol

C22H17BrN8O3 — CID 136717072

About 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol

2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 136717072) has the molecular formula C22H17BrN8O3 and a molecular weight of 521.34 g/mol. Its IUPAC name is 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 136717072
• Molecular Formula: C22H17BrN8O3
• Molecular Weight: 521.34 g/mol
• Exact Mass: 520.06
• IUPAC Name: 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1cc(Br)c(O)c(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
• InChI: InChI=1S/C22H17BrN8O3/c23-18-12-17(31(33)34)11-14(19(18)32)13-24-30-22-28-20(25-15-7-3-1-4-8-15)27-21(29-22)26-16-9-5-2-6-10-16/h1-13,32H,(H3,25,26,27,28,29,30)/b24-13-
• InChIKey: GUHAHPLRZBASQI-CFRMEGHHSA-N
• XLogP: 5.18
• TPSA: 150.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.34
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol (CID 136717072) is 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol.

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

The canonical SMILES for 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.

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

The InChIKey is GUHAHPLRZBASQI-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H17BrN8O3/c23-18-12-17(31(33)34)11-14(19(18)32)13-24-30-22-28-20(25-15-7-3-1-4-8-15)27-21(29-22)26-16-9-5-2-6-10-16/h1-13,32H,(H3,25,26,27,28,29,30)/b24-13-.

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

2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 521.34 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 136717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).