2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)

C20H16F3N5NiO4+2 — CID 158113360

About 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)

2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+) (PubChem CID 158113360) has the molecular formula C20H16F3N5NiO4+2 and a molecular weight of 506.07 g/mol. Its IUPAC name is 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+).

Molecular Properties

• Compound Name: 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)
• PubChem CID: 158113360
• Molecular Formula: C20H16F3N5NiO4+2
• Molecular Weight: 506.07 g/mol
• Exact Mass: 505.05
• IUPAC Name: 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)
• SMILES: CC(C)CN1C(=O)c2cccc(/N=N/c3c(C(F)(F)F)c(C#N)c(O)n(C)c3=O)c2C1=O.[Ni+2]
• InChI: InChI=1S/C20H16F3N5O4.Ni/c1-9(2)8-28-17(30)10-5-4-6-12(13(10)18(28)31)25-26-15-14(20(21,22)23)11(7-24)16(29)27(3)19(15)32;/h4-6,9,29H,8H2,1-3H3;/q;+2/b26-25+
• InChIKey: JDYHZVGBTNMULB-BTKVJIOYSA-N
• XLogP: 3.65
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.07
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)?

The IUPAC name of 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+) (CID 158113360) is 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+).

What is the SMILES notation for 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)?

The canonical SMILES for 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+) is CC(C)CN1C(=O)c2cccc(/N=N/c3c(C(F)(F)F)c(C#N)c(O)n(C)c3=O)c2C1=O.[Ni+2].

What is the InChIKey of 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)?

The InChIKey is JDYHZVGBTNMULB-BTKVJIOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4.Ni/c1-9(2)8-28-17(30)10-5-4-6-12(13(10)18(28)31)25-26-15-14(20(21,22)23)11(7-24)16(29)27(3)19(15)32;/h4-6,9,29H,8H2,1-3H3;/q;+2/b26-25+;.

What are the key properties of 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)?

2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+) has a molecular weight of 506.07 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+) is sourced from PubChem (CID 158113360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).