(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine

C21H18BrN3NiO2 — CID 139081768

IUPAC(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine
SMILESC/C(=N\N=C(/[O-])c1ccc(C)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1
InChIInChI=1S/C16H15BrN2O2.C5H5N.Ni/c1-10-3-5-12(6-4-10)16(21)19-18-11(2)14-9-13(17)7-8-15(14)20;1-2-4-6-5-3-1;/h3-9,20H,1-2H3,(H,19,21);1-5H;/q;;+2/p-2/b18-11+;;
InChIKeyQHZBRCBUABQLDL-UMVVUDSKSA-L
MW482.99 g/mol
LogP3.44
Rot. Bonds3

About (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine

(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine (PubChem CID 139081768) has the molecular formula C21H18BrN3NiO2 and a molecular weight of 482.99 g/mol. Its IUPAC name is (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine.

Molecular Properties

Compound Name(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine
PubChem CID139081768
Molecular FormulaC21H18BrN3NiO2
Molecular Weight482.99 g/mol
Exact Mass480.99
IUPAC Name(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine
SMILESC/C(=N\N=C(/[O-])c1ccc(C)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1
InChIInChI=1S/C16H15BrN2O2.C5H5N.Ni/c1-10-3-5-12(6-4-10)16(21)19-18-11(2)14-9-13(17)7-8-15(14)20;1-2-4-6-5-3-1;/h3-9,20H,1-2H3,(H,19,21);1-5H;/q;;+2/p-2/b18-11+;;
InChIKeyQHZBRCBUABQLDL-UMVVUDSKSA-L
XLogP3.44
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-6-({[2-(pyridin-2-yl)ethyl]amino}methylidene)cyclohexa-2,4-dien-1-one
CID 136234177
4-Bromo-2-{[(pyridin-3-ylmethyl)imino]methyl}phenol
CID 2731272
4-Bromo-2-(pyridin-4-ylmethyliminomethyl)phenol
CID 2731277
4-bromo-2-[(Z)-C-[3-(fluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenol
CID 136463774
4-bromo-2-[C-[3-(fluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenol
CID 173319867
(E)-N-(4-bromophenoxy)-1-phenyl-1-pyridin-2-ylmethanimine
CID 134845573
{2'-[1-(5-Bromo-2-oxidophenyl)ethylidene]benzohydrazidato(2-)}tris(pyridine)nickel(II)] pyridine solvate
CID 139067106
[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
{N'-[(E)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-chlorobenzohydrazidato}pyridinenickel(II)
CID 139076752
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinenickel(II)
CID 139077098

Frequently Asked Questions

What is the IUPAC name of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine?
The IUPAC name of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine (CID 139081768) is (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine.
What is the SMILES notation for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine?
The canonical SMILES for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine is C/C(=N\N=C(/[O-])c1ccc(C)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1.
What is the InChIKey of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine?
The InChIKey is QHZBRCBUABQLDL-UMVVUDSKSA-L. The full InChI is InChI=1S/C16H15BrN2O2.C5H5N.Ni/c1-10-3-5-12(6-4-10)16(21)19-18-11(2)14-9-13(17)7-8-15(14)20;1-2-4-6-5-3-1;/h3-9,20H,1-2H3,(H,19,21);1-5H;/q;;+2/p-2/b18-11+;;.
What are the key properties of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine?
(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine has a molecular weight of 482.99 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-methylbenzenecarbohydrazonate;nickel(2+);pyridine is sourced from PubChem (CID 139081768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).