nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)

C26H22N6NiO6 — CID 3418088

IUPACnickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccccn2)c1.O=[N+]([O-])c1ccc(O)c(C=NCc2ccccn2)c1.[Ni]
InChIInChI=1S/2C13H11N3O3.Ni/c2*17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11;/h2*1-8,17H,9H2;/b14-8+;;
InChIKeyGLWKBUYRSCAMCE-JPMXUBAOSA-N
MW573.19 g/mol
LogP4.63
Rot. Bonds8

About nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)

nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol) (PubChem CID 3418088) has the molecular formula C26H22N6NiO6 and a molecular weight of 573.19 g/mol. Its IUPAC name is nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol).

Molecular Properties

Compound Namenickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)
PubChem CID3418088
Molecular FormulaC26H22N6NiO6
Molecular Weight573.19 g/mol
Exact Mass572.10
IUPAC Namenickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccccn2)c1.O=[N+]([O-])c1ccc(O)c(C=NCc2ccccn2)c1.[Ni]
InChIInChI=1S/2C13H11N3O3.Ni/c2*17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11;/h2*1-8,17H,9H2;/b14-8+;;
InChIKeyGLWKBUYRSCAMCE-JPMXUBAOSA-N
XLogP4.63
TPSA177.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.19
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)?
The IUPAC name of nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol) (CID 3418088) is nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol).
What is the SMILES notation for nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)?
The canonical SMILES for nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol) is O=[N+]([O-])c1ccc(O)c(/C=N/Cc2ccccn2)c1.O=[N+]([O-])c1ccc(O)c(C=NCc2ccccn2)c1.[Ni].
What is the InChIKey of nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)?
The InChIKey is GLWKBUYRSCAMCE-JPMXUBAOSA-N. The full InChI is InChI=1S/2C13H11N3O3.Ni/c2*17-13-5-4-12(16(18)19)7-10(13)8-14-9-11-3-1-2-6-15-11;/h2*1-8,17H,9H2;/b14-8+;;.
What are the key properties of nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)?
nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol) has a molecular weight of 573.19 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol) is sourced from PubChem (CID 3418088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).