2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol

C24H25N7O6 — CID 90378459

About 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol

2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol (PubChem CID 90378459) has the molecular formula C24H25N7O6 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol
• PubChem CID: 90378459
• Molecular Formula: C24H25N7O6
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol
• SMILES: COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(OC)cc1/N=N/c1ccc(N(CCO)CCN=O)cc1
• InChI: InChI=1S/C24H25N7O6/c1-36-23-16-22(29-27-18-5-9-20(10-6-18)31(34)35)24(37-2)15-21(23)28-26-17-3-7-19(8-4-17)30(13-14-32)12-11-25-33/h3-10,15-16,32H,11-14H2,1-2H3/b28-26+,29-27+
• InChIKey: REUIGVNMOBCVEJ-TUUFZWAFSA-N
• XLogP: 6.01
• TPSA: 163.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol?

The IUPAC name of 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol (CID 90378459) is 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol.

What is the SMILES notation for 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol?

The canonical SMILES for 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(OC)cc1/N=N/c1ccc(N(CCO)CCN=O)cc1.

What is the InChIKey of 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol?

The InChIKey is REUIGVNMOBCVEJ-TUUFZWAFSA-N. The full InChI is InChI=1S/C24H25N7O6/c1-36-23-16-22(29-27-18-5-9-20(10-6-18)31(34)35)24(37-2)15-21(23)28-26-17-3-7-19(8-4-17)30(13-14-32)12-11-25-33/h3-10,15-16,32H,11-14H2,1-2H3/b28-26+,29-27+.

What are the key properties of 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol?

2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol has a molecular weight of 507.51 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol is sourced from PubChem (CID 90378459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).