4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C23H19IN8O3 — CID 5165484

About 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 5165484) has the molecular formula C23H19IN8O3 and a molecular weight of 582.36 g/mol. Its IUPAC name is 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 5165484
• Molecular Formula: C23H19IN8O3
• Molecular Weight: 582.36 g/mol
• Exact Mass: 582.06
• IUPAC Name: 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Cc1ccccc1Nc1nc(NN=Cc2cc(I)ccc2O)nc(Nc2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C23H19IN8O3/c1-14-4-2-3-5-19(14)27-22-28-21(26-17-7-9-18(10-8-17)32(34)35)29-23(30-22)31-25-13-15-12-16(24)6-11-20(15)33/h2-13,33H,1H3,(H3,26,27,28,29,30,31)
• InChIKey: QHZCPWDVFNAPKB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 150.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.36
LogP ≤ 5	5.33
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': 'iodine', '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-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 5165484) is 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1ccccc1Nc1nc(NN=Cc2cc(I)ccc2O)nc(Nc2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is QHZCPWDVFNAPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN8O3/c1-14-4-2-3-5-19(14)27-22-28-21(26-17-7-9-18(10-8-17)32(34)35)29-23(30-22)31-25-13-15-12-16(24)6-11-20(15)33/h2-13,33H,1H3,(H3,26,27,28,29,30,31).

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

4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 582.36 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-2-[[[4-(2-methylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 5165484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).