4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate

C14H14BrClN2NiO6 — CID 139206820

IUPAC4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate
SMILESCO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccc(Br)cc1/C=N/Cc1ccccn1
InChIInChI=1S/C13H11BrN2O.CH4O.ClHO4.Ni/c14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12;1-2;2-1(3,4)5;/h1-8,17H,9H2;2H,1H3;(H,2,3,4,5);/q;;;+2/p-2/b15-8+;;;
InChIKeyVZTBIUZNBCFADP-BAESOZIDSA-L
MW480.32 g/mol
LogP-2.61
Rot. Bonds3

About 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate

4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate (PubChem CID 139206820) has the molecular formula C14H14BrClN2NiO6 and a molecular weight of 480.32 g/mol. Its IUPAC name is 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate.

Molecular Properties

Compound Name4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate
PubChem CID139206820
Molecular FormulaC14H14BrClN2NiO6
Molecular Weight480.32 g/mol
Exact Mass477.91
IUPAC Name4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate
SMILESCO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccc(Br)cc1/C=N/Cc1ccccn1
InChIInChI=1S/C13H11BrN2O.CH4O.ClHO4.Ni/c14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12;1-2;2-1(3,4)5;/h1-8,17H,9H2;2H,1H3;(H,2,3,4,5);/q;;;+2/p-2/b15-8+;;;
InChIKeyVZTBIUZNBCFADP-BAESOZIDSA-L
XLogP-2.61
TPSA160.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5008754
2-[(E)-2-(5-bromo-2-hydroxyphenyl)vinyl]-1-methylpyridinium
CID 24761569
4-Bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 54581977
4-Bromo-6-({[2-(pyridin-2-yl)ethyl]amino}methylidene)cyclohexa-2,4-dien-1-one
CID 136234177
1-(5-bromo-2-methoxybenzyl)-4-[(1-methyl-1H-pyrrol-2-yl)methyl]piperazine
CID 1360515
4-Bromo-2-[(4-pyridinylimino)methyl]phenol
CID 872793
4-Bromo-2-{[(pyridin-3-ylmethyl)imino]methyl}phenol
CID 2731272
4-Bromo-2-(pyridin-4-ylmethyliminomethyl)phenol
CID 2731277
2-[(1E)-2-(5-Bromo-2-hydroxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 6246770
4-Bromo-2-[(3-pyridylimino)methyl]phenol
CID 3355629
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol
CID 15842972
4-Bromo-2-(2-pyridinyl)phenol
CID 136808154

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
The IUPAC name of 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate (CID 139206820) is 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate.
What is the SMILES notation for 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
The canonical SMILES for 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate is CO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccc(Br)cc1/C=N/Cc1ccccn1.
What is the InChIKey of 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
The InChIKey is VZTBIUZNBCFADP-BAESOZIDSA-L. The full InChI is InChI=1S/C13H11BrN2O.CH4O.ClHO4.Ni/c14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12;1-2;2-1(3,4)5;/h1-8,17H,9H2;2H,1H3;(H,2,3,4,5);/q;;;+2/p-2/b15-8+;;;.
What are the key properties of 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate has a molecular weight of 480.32 g/mol, XLogP of -2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate is sourced from PubChem (CID 139206820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).