4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite

C24H26IN5O4 — CID 122595947

About 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite

4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite (PubChem CID 122595947) has the molecular formula C24H26IN5O4 and a molecular weight of 575.41 g/mol. Its IUPAC name is 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite.

Molecular Properties

• Compound Name: 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite
• PubChem CID: 122595947
• Molecular Formula: C24H26IN5O4
• Molecular Weight: 575.41 g/mol
• Exact Mass: 575.10
• IUPAC Name: 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite
• SMILES: COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)=CC(C)(C)N2CCCCOI
• InChI: InChI=1S/C24H26IN5O4/c1-16-14-24(2,3)29(9-5-6-10-34-25)22-13-23(33-4)21(12-19(16)22)28-27-20-8-7-18(30(31)32)11-17(20)15-26/h7-8,11-14H,5-6,9-10H2,1-4H3/b28-27+
• InChIKey: WMWVAEUQPOQDRB-BYYHNAKLSA-N
• XLogP: 7.04
• TPSA: 113.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.41
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite?

The IUPAC name of 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite (CID 122595947) is 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite.

What is the SMILES notation for 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite?

The canonical SMILES for 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite is COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)=CC(C)(C)N2CCCCOI.

What is the InChIKey of 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite?

The InChIKey is WMWVAEUQPOQDRB-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H26IN5O4/c1-16-14-24(2,3)29(9-5-6-10-34-25)22-13-23(33-4)21(12-19(16)22)28-27-20-8-7-18(30(31)32)11-17(20)15-26/h7-8,11-14H,5-6,9-10H2,1-4H3/b28-27+.

What are the key properties of 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite?

4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite has a molecular weight of 575.41 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butyl hypoiodite is sourced from PubChem (CID 122595947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).