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

C20H20N8O3 — CID 135479251

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

2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135479251) has the molecular formula C20H20N8O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
• PubChem CID: 135479251
• Molecular Formula: C20H20N8O3
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.17
• IUPAC Name: 2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
• SMILES: O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1O
• InChI: InChI=1S/C20H20N8O3/c29-17-14(7-6-10-16(17)28(30)31)13-21-26-19-23-18(22-15-8-2-1-3-9-15)24-20(25-19)27-11-4-5-12-27/h1-3,6-10,13,29H,4-5,11-12H2,(H2,22,23,24,25,26)/b21-13+
• InChIKey: NTEMWCNRCJBYNZ-FYJGNVAPSA-N
• XLogP: 3.28
• TPSA: 141.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
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-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?

The IUPAC name of 2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (CID 135479251) is 2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.

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

The canonical SMILES for 2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1O.

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

The InChIKey is NTEMWCNRCJBYNZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H20N8O3/c29-17-14(7-6-10-16(17)28(30)31)13-21-26-19-23-18(22-15-8-2-1-3-9-15)24-20(25-19)27-11-4-5-12-27/h1-3,6-10,13,29H,4-5,11-12H2,(H2,22,23,24,25,26)/b21-13+.

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

2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 420.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135479251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).