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

C25H17BrClN3NiO2 — CID 139077160

IUPAC(NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine
SMILES[Ni+2].[O-]/C(=N\N=C(/c1ccccc1)c1cc(Br)ccc1[O-])c1ccc(Cl)cc1.c1ccncc1
InChIInChI=1S/C20H14BrClN2O2.C5H5N.Ni/c21-15-8-11-18(25)17(12-15)19(13-4-2-1-3-5-13)23-24-20(26)14-6-9-16(22)10-7-14;1-2-4-6-5-3-1;/h1-12,25H,(H,24,26);1-5H;/q;;+2/p-2/b23-19+;;
InChIKeyCKRWCPOONJEOBD-GHEHHKQRSA-L
MW565.48 g/mol
LogP4.81
Rot. Bonds4

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

(NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine (PubChem CID 139077160) has the molecular formula C25H17BrClN3NiO2 and a molecular weight of 565.48 g/mol. Its IUPAC name is (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine.

Molecular Properties

Compound Name(NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine
PubChem CID139077160
Molecular FormulaC25H17BrClN3NiO2
Molecular Weight565.48 g/mol
Exact Mass562.95
IUPAC Name(NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine
SMILES[Ni+2].[O-]/C(=N\N=C(/c1ccccc1)c1cc(Br)ccc1[O-])c1ccc(Cl)cc1.c1ccncc1
InChIInChI=1S/C20H14BrClN2O2.C5H5N.Ni/c21-15-8-11-18(25)17(12-15)19(13-4-2-1-3-5-13)23-24-20(26)14-6-9-16(22)10-7-14;1-2-4-6-5-3-1;/h1-12,25H,(H,24,26);1-5H;/q;;+2/p-2/b23-19+;;
InChIKeyCKRWCPOONJEOBD-GHEHHKQRSA-L
XLogP4.81
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 54.81
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
{N'-[(E)-1-(5-Bromo-2-oxidophenyl)ethylidene]-4-chlorobenzohydrazidato}pyridinenickel(II)
CID 139076752
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]benzohydrazidato}pyridinenickel(II)
CID 139077098
{N'-[(E)-(5-Bromo-2-oxidophenyl)(phenyl)methylene]benzohydrazidato}pyridinecopper(II)
CID 139077285
{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
6-Bromo-7-chloro-4-pyridin-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]
CID 101113644

Frequently Asked Questions

What is the IUPAC name of (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
The IUPAC name of (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine (CID 139077160) is (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine.
What is the SMILES notation for (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
The canonical SMILES for (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine is [Ni+2].[O-]/C(=N\N=C(/c1ccccc1)c1cc(Br)ccc1[O-])c1ccc(Cl)cc1.c1ccncc1.
What is the InChIKey of (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
The InChIKey is CKRWCPOONJEOBD-GHEHHKQRSA-L. The full InChI is InChI=1S/C20H14BrClN2O2.C5H5N.Ni/c21-15-8-11-18(25)17(12-15)19(13-4-2-1-3-5-13)23-24-20(26)14-6-9-16(22)10-7-14;1-2-4-6-5-3-1;/h1-12,25H,(H,24,26);1-5H;/q;;+2/p-2/b23-19+;;.
What are the key properties of (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine?
(NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine has a molecular weight of 565.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,1Z)-N-[(5-bromo-2-oxidophenyl)-phenylmethylidene]-4-chlorobenzenecarbohydrazonate;nickel(2+);pyridine is sourced from PubChem (CID 139077160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).