bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine

C27H31N5NiO12 — CID 139070493

IUPACbis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.[Ni+2].c1ccncc1
InChIInChI=1S/2C11H14N2O6.C5H5N.Ni/c2*14-5-11(6-15,7-16)12-4-8-3-9(13(18)19)1-2-10(8)17;1-2-4-6-5-3-1;/h2*1-4,14-17H,5-7H2;1-5H;/q;;;+2/p-2/b2*12-4+;;
InChIKeyXDBILKUXJLUNCX-FMMRTRDFSA-L
MW676.26 g/mol
LogP-1.31
Rot. Bonds12

About bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine

bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine (PubChem CID 139070493) has the molecular formula C27H31N5NiO12 and a molecular weight of 676.26 g/mol. Its IUPAC name is bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine.

Molecular Properties

Compound Namebis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine
PubChem CID139070493
Molecular FormulaC27H31N5NiO12
Molecular Weight676.26 g/mol
Exact Mass675.13
IUPAC Namebis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.[Ni+2].c1ccncc1
InChIInChI=1S/2C11H14N2O6.C5H5N.Ni/c2*14-5-11(6-15,7-16)12-4-8-3-9(13(18)19)1-2-10(8)17;1-2-4-6-5-3-1;/h2*1-4,14-17H,5-7H2;1-5H;/q;;;+2/p-2/b2*12-4+;;
InChIKeyXDBILKUXJLUNCX-FMMRTRDFSA-L
XLogP-1.31
TPSA291.39 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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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Related Compounds

Methanol[4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolato](thiocyanato)copper(II)
CID 139067922
Methanol[4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolato](thiocyanato) zinc(II)
CID 139068101
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitrosalicylidimino)propane-kappa^3^N,O,O']zinc(II) pyridine solvate
CID 139070494
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(salicylidimino)propane-kappa^3^N,O,O']nickel(II) pyridine solvate
CID 139070495
Molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))
CID 139162851
Nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)
CID 3418088
Bis(2-[(6-methyl-2-pyridinyl)methyliminomethyl]-4-nitrophenol);nickel
CID 4235114
2-[[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 15322585
2-[[(2-Hydroxy-5-nitrophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 15367424
4-Nitro-2-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]phenol
CID 56801815
Nickel;bis(4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenol)
CID 136116991
2-[[2-[[(2-Hydroxy-5-nitrophenyl)methylideneamino]methyl]-3-pyridin-2-ylpropyl]iminomethyl]-4-nitrophenol
CID 136674663

Frequently Asked Questions

What is the IUPAC name of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?
The IUPAC name of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine (CID 139070493) is bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine.
What is the SMILES notation for bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?
The canonical SMILES for bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine is O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.[Ni+2].c1ccncc1.
What is the InChIKey of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?
The InChIKey is XDBILKUXJLUNCX-FMMRTRDFSA-L. The full InChI is InChI=1S/2C11H14N2O6.C5H5N.Ni/c2*14-5-11(6-15,7-16)12-4-8-3-9(13(18)19)1-2-10(8)17;1-2-4-6-5-3-1;/h2*1-4,14-17H,5-7H2;1-5H;/q;;;+2/p-2/b2*12-4+;;.
What are the key properties of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?
bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine has a molecular weight of 676.26 g/mol, XLogP of -1.31, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine is sourced from PubChem (CID 139070493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).