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

C22H17N9O5 — CID 135637772

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

2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135637772) has the molecular formula C22H17N9O5 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135637772
• Molecular Formula: C22H17N9O5
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.14
• IUPAC Name: 2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C22H17N9O5/c32-19-11-10-18(31(35)36)12-14(19)13-23-29-22-27-20(24-15-4-2-1-3-5-15)26-21(28-22)25-16-6-8-17(9-7-16)30(33)34/h1-13,32H,(H3,24,25,26,27,28,29)/b23-13+
• InChIKey: DGVHNBILEMBZOX-YDZHTSKRSA-N
• XLogP: 4.33
• TPSA: 193.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135637772) is 2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

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

The canonical SMILES for 2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(Nc3ccccc3)n2)cc1.

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

The InChIKey is DGVHNBILEMBZOX-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N9O5/c32-19-11-10-18(31(35)36)12-14(19)13-23-29-22-27-20(24-15-4-2-1-3-5-15)26-21(28-22)25-16-6-8-17(9-7-16)30(33)34/h1-13,32H,(H3,24,25,26,27,28,29)/b23-13+.

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

2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 487.44 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135637772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).