2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol

C15H16BrN7O5 — CID 135906562

About 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol

2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135906562) has the molecular formula C15H16BrN7O5 and a molecular weight of 454.24 g/mol. Its IUPAC name is 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135906562
• Molecular Formula: C15H16BrN7O5
• Molecular Weight: 454.24 g/mol
• Exact Mass: 453.04
• IUPAC Name: 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
• SMILES: COc1nc(N/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)nc(N2CCOCC2)n1
• InChI: InChI=1S/C15H16BrN7O5/c1-27-15-19-13(18-14(20-15)22-2-4-28-5-3-22)21-17-8-9-6-10(23(25)26)7-11(16)12(9)24/h6-8,24H,2-5H2,1H3,(H,18,19,20,21)/b17-8-
• InChIKey: UXRUUNPHQZSJGX-IUXPMGMMSA-N
• XLogP: 1.54
• TPSA: 148.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.24
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol (CID 135906562) is 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol.

What is the SMILES notation for 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

The canonical SMILES for 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol is COc1nc(N/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)nc(N2CCOCC2)n1.

What is the InChIKey of 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

The InChIKey is UXRUUNPHQZSJGX-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H16BrN7O5/c1-27-15-19-13(18-14(20-15)22-2-4-28-5-3-22)21-17-8-9-6-10(23(25)26)7-11(16)12(9)24/h6-8,24H,2-5H2,1H3,(H,18,19,20,21)/b17-8-.

What are the key properties of 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 454.24 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135906562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).