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

C20H15BrClN3NiO2 — CID 139076752

IUPAC(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine
SMILESC/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1
InChIInChI=1S/C15H12BrClN2O2.C5H5N.Ni/c1-9(13-8-11(16)4-7-14(13)20)18-19-15(21)10-2-5-12(17)6-3-10;1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);1-5H;/q;;+2/p-2/b18-9+;;
InChIKeyRYEJPOIWDDMZGN-IFJQNBRBSA-L
MW503.41 g/mol
LogP3.79
Rot. Bonds3

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

(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine (PubChem CID 139076752) has the molecular formula C20H15BrClN3NiO2 and a molecular weight of 503.41 g/mol. Its IUPAC name is (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine.

Molecular Properties

Compound Name(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine
PubChem CID139076752
Molecular FormulaC20H15BrClN3NiO2
Molecular Weight503.41 g/mol
Exact Mass500.94
IUPAC Name(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine
SMILESC/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1
InChIInChI=1S/C15H12BrClN2O2.C5H5N.Ni/c1-9(13-8-11(16)4-7-14(13)20)18-19-15(21)10-2-5-12(17)6-3-10;1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);1-5H;/q;;+2/p-2/b18-9+;;
InChIKeyRYEJPOIWDDMZGN-IFJQNBRBSA-L
XLogP3.79
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.79
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

{2'-[1-(5-Bromo-2-oxidophenyl)ethylidene]benzohydrazidato(2-)}tris(pyridine)nickel(II)] pyridine solvate
CID 139067106
Bis{(E)-4-bromo-2-[(2-chloro-3-pyridyl)iminomethyl]phenolato-kappa^2^N,O}copper(II)
CID 139077019
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]-4-chlorobenzohydrazidato}pyridinenickel(II)
CID 139077160
{N'-[(E)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-hydroxybenzohydrazidato}pyridinecopper(II)
CID 139081006
{N'-[(E)-1-(5-Bromo-2-oxidophenyl)ethylidene-kappaO]-4-methylbenzohydrazidato-kappa^2^N',O}(pyridine-kappaN)nickel(II)
CID 139081768
2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-diethyl-1-pyridin-2-yloxyethanamine
CID 69535904
4-bromo-5-chloro-2-[(Z)-N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol
CID 136463796
4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol
CID 173319948
9-Bromo-2-(4-chlorophenyl)-5-(pyridin-4-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3121777
6-Bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine
CID 19735136
(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40615058
(5R,10bR)-9-bromo-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40615059

Frequently Asked Questions

What is the IUPAC name of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
The IUPAC name of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine (CID 139076752) is (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine.
What is the SMILES notation for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
The canonical SMILES for (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine is C/C(=N\N=C(/[O-])c1ccc(Cl)cc1)c1cc(Br)ccc1[O-].[Ni+2].c1ccncc1.
What is the InChIKey of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
The InChIKey is RYEJPOIWDDMZGN-IFJQNBRBSA-L. The full InChI is InChI=1S/C15H12BrClN2O2.C5H5N.Ni/c1-9(13-8-11(16)4-7-14(13)20)18-19-15(21)10-2-5-12(17)6-3-10;1-2-4-6-5-3-1;/h2-8,20H,1H3,(H,19,21);1-5H;/q;;+2/p-2/b18-9+;;.
What are the key properties of (NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
(NE,1Z)-N-[1-(5-bromo-2-oxidophenyl)ethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine has a molecular weight of 503.41 g/mol, XLogP of 3.79, 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-chlorobenzenecarbohydrazonate;nickel(2+);pyridine is sourced from PubChem (CID 139076752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).