1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol

C22H24N8O3 — CID 4166602

About 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol

1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol (PubChem CID 4166602) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol
• PubChem CID: 4166602
• Molecular Formula: C22H24N8O3
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.20
• IUPAC Name: 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol
• SMILES: O=[N+]([O-])c1ccc2c(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)c(O)ccc2c1
• InChI: InChI=1S/C22H24N8O3/c31-19-8-5-15-13-16(30(32)33)6-7-17(15)18(19)14-23-27-20-24-21(28-9-1-2-10-28)26-22(25-20)29-11-3-4-12-29/h5-8,13-14,31H,1-4,9-12H2,(H,24,25,26,27)
• InChIKey: FZSGQNLLXRQFBT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 132.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol?

The IUPAC name of 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol (CID 4166602) is 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol.

What is the SMILES notation for 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol?

The canonical SMILES for 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol is O=[N+]([O-])c1ccc2c(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)c(O)ccc2c1.

What is the InChIKey of 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol?

The InChIKey is FZSGQNLLXRQFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c31-19-8-5-15-13-16(30(32)33)6-7-17(15)18(19)14-23-27-20-24-21(28-9-1-2-10-28)26-22(25-20)29-11-3-4-12-29/h5-8,13-14,31H,1-4,9-12H2,(H,24,25,26,27).

What are the key properties of 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol?

1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol has a molecular weight of 448.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitronaphthalen-2-ol is sourced from PubChem (CID 4166602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).