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

C23H19BrN8O4 — CID 135479591

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

4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol (PubChem CID 135479591) has the molecular formula C23H19BrN8O4 and a molecular weight of 551.36 g/mol. Its IUPAC name is 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
• PubChem CID: 135479591
• Molecular Formula: C23H19BrN8O4
• Molecular Weight: 551.36 g/mol
• Exact Mass: 550.07
• IUPAC Name: 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
• SMILES: COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc(Br)c1O
• InChI: InChI=1S/C23H19BrN8O4/c1-36-19-12-14(11-18(24)20(19)33)13-25-31-23-29-21(26-15-5-3-2-4-6-15)28-22(30-23)27-16-7-9-17(10-8-16)32(34)35/h2-13,33H,1H3,(H3,26,27,28,29,30,31)/b25-13+
• InChIKey: OZLJELJBXORSPA-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_B(215)', '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 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol?

The IUPAC name of 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol (CID 135479591) is 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol.

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

The canonical SMILES for 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol is COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc(Br)c1O.

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

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

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

4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol 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 4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 135479591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).