bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate

C26H20Br2MnN5O5 — CID 139068050

IUPACbis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate
SMILESO=[N+]([O-])[O-].[Mn+3].[O-]c1ccc(Br)cc1/C=N/Cc1ccccn1.[O-]c1ccc(Br)cc1C=NCc1ccccn1
InChIInChI=1S/2C13H11BrN2O.Mn.NO3/c2*14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12;;2-1(3)4/h2*1-8,17H,9H2;;/q;;+3;-1/p-2/b15-8+;;;
InChIKeyOSBAQPVOKKKNEQ-BAESOZIDSA-L
MW697.22 g/mol
LogP4.83
Rot. Bonds6

About bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate

bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate (PubChem CID 139068050) has the molecular formula C26H20Br2MnN5O5 and a molecular weight of 697.22 g/mol. Its IUPAC name is bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate.

Molecular Properties

Compound Namebis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate
PubChem CID139068050
Molecular FormulaC26H20Br2MnN5O5
Molecular Weight697.22 g/mol
Exact Mass694.92
IUPAC Namebis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate
SMILESO=[N+]([O-])[O-].[Mn+3].[O-]c1ccc(Br)cc1/C=N/Cc1ccccn1.[O-]c1ccc(Br)cc1C=NCc1ccccn1
InChIInChI=1S/2C13H11BrN2O.Mn.NO3/c2*14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12;;2-1(3)4/h2*1-8,17H,9H2;;/q;;+3;-1/p-2/b15-8+;;;
InChIKeyOSBAQPVOKKKNEQ-BAESOZIDSA-L
XLogP4.83
TPSA162.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.22
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
[4-Bromo-2-(pyridin-2-ylmethylaminomethyl)phenolato](methanol)copper(II) perchlorate
CID 139067454
[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato-kappa^3^O,N,N']methoxocobalt(III) perchlorate
CID 139067598
[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]methanolperchloratozinc(II)
CID 139067924
kappa^4^O,O',N,N'}(pyridine-kappaN)zinc(II)
CID 139072312
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinenickel(II)
CID 139077098
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinecopper(II)
CID 139077285
Bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
CID 139165382
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate
CID 139176791
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisothiocyanate
CID 139176793
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
CID 139176794
methanol[4-bromo-N-(2-pyridylmethyl)salicylaldiminato-N,N',O]nickel(II) monoperchlorate
CID 139206820

Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate?
The IUPAC name of bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate (CID 139068050) is bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate.
What is the SMILES notation for bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate?
The canonical SMILES for bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate is O=[N+]([O-])[O-].[Mn+3].[O-]c1ccc(Br)cc1/C=N/Cc1ccccn1.[O-]c1ccc(Br)cc1C=NCc1ccccn1.
What is the InChIKey of bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate?
The InChIKey is OSBAQPVOKKKNEQ-BAESOZIDSA-L. The full InChI is InChI=1S/2C13H11BrN2O.Mn.NO3/c2*14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12;;2-1(3)4/h2*1-8,17H,9H2;;/q;;+3;-1/p-2/b15-8+;;;.
What are the key properties of bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate?
bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate has a molecular weight of 697.22 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolate);manganese(3+);nitrate is sourced from PubChem (CID 139068050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).