5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)

C18H17Cl2N5NiO5+2 — CID 158887382

About 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)

5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+) (PubChem CID 158887382) has the molecular formula C18H17Cl2N5NiO5+2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+).

Molecular Properties

• Compound Name: 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)
• PubChem CID: 158887382
• Molecular Formula: C18H17Cl2N5NiO5+2
• Molecular Weight: 512.96 g/mol
• Exact Mass: 510.99
• IUPAC Name: 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)
• SMILES: CC(C)CN1C(=O)c2c(Cl)cc(Cl)c(/N=N/c3c(O)n(C)c(=O)n(C)c3=O)c2C1=O.[Ni+2]
• InChI: InChI=1S/C18H17Cl2N5O5.Ni/c1-7(2)6-25-14(26)10-8(19)5-9(20)12(11(10)15(25)27)21-22-13-16(28)23(3)18(30)24(4)17(13)29;/h5,7,28H,6H2,1-4H3;/q;+2/b22-21+
• InChIKey: JDUMSTFUNUQGOE-QUABFQRHSA-N
• XLogP: 2.76
• TPSA: 126.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)?

The IUPAC name of 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+) (CID 158887382) is 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+).

What is the SMILES notation for 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)?

The canonical SMILES for 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+) is CC(C)CN1C(=O)c2c(Cl)cc(Cl)c(/N=N/c3c(O)n(C)c(=O)n(C)c3=O)c2C1=O.[Ni+2].

What is the InChIKey of 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)?

The InChIKey is JDUMSTFUNUQGOE-QUABFQRHSA-N. The full InChI is InChI=1S/C18H17Cl2N5O5.Ni/c1-7(2)6-25-14(26)10-8(19)5-9(20)12(11(10)15(25)27)21-22-13-16(28)23(3)18(30)24(4)17(13)29;/h5,7,28H,6H2,1-4H3;/q;+2/b22-21+;.

What are the key properties of 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)?

5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+) has a molecular weight of 512.96 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dichloro-4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+) is sourced from PubChem (CID 158887382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).