bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate

C22H20N6NiO10 — CID 139076627

IUPACbis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Ni+2]
InChIInChI=1S/2C11H10N2O2.2NO3.Ni/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1(3)4;/h2*1-8,14-15H;;;/q;;2*-1;+2
InChIKeyDSJVGLQMXVKQOI-UHFFFAOYSA-N
MW587.13 g/mol
LogP0.84
Rot. Bonds4

About bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate

bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate (PubChem CID 139076627) has the molecular formula C22H20N6NiO10 and a molecular weight of 587.13 g/mol. Its IUPAC name is bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate.

Molecular Properties

Compound Namebis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
PubChem CID139076627
Molecular FormulaC22H20N6NiO10
Molecular Weight587.13 g/mol
Exact Mass586.06
IUPAC Namebis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Ni+2]
InChIInChI=1S/2C11H10N2O2.2NO3.Ni/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1(3)4;/h2*1-8,14-15H;;;/q;;2*-1;+2
InChIKeyDSJVGLQMXVKQOI-UHFFFAOYSA-N
XLogP0.84
TPSA264.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate
CID 139079602
copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate
CID 139065937
nickel(2+);2-pyridin-2-ylpyridine;nitrate
CID 22572268
(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol
CID 139167628
dichloro(pyridin-2-yl)methanol;zirconium
CID 174374690
copper;2-pyridin-2-ylpyridine;dinitrate;trihydrate
CID 173290754
dihydroxy(pyridin-2-yl)methanesulfonic acid
CID 174297836
dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate
CID 139202979
3,6-bis(2-pyridin-2-ylpropan-2-yl)pyridazine
CID 143616932
CID 162723245
CID 162723245
3,5-dinitro-N-(tripyridin-2-ylmethyl)benzamide
CID 139072422
2-nitropyridine;pyridin-2-amine
CID 160583163

Frequently Asked Questions

What is the IUPAC name of bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate?
The IUPAC name of bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate (CID 139076627) is bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate.
What is the SMILES notation for bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate?
The canonical SMILES for bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Ni+2].
What is the InChIKey of bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate?
The InChIKey is DSJVGLQMXVKQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10N2O2.2NO3.Ni/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*2-1(3)4;/h2*1-8,14-15H;;;/q;;2*-1;+2.
What are the key properties of bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate?
bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate has a molecular weight of 587.13 g/mol, XLogP of 0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate is sourced from PubChem (CID 139076627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).