nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)

C22H22N4NiO4 — CID 139057807

IUPACnickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].N#Cc1cccnc1.N#Cc1cccnc1.[Ni+2]
InChIInChI=1S/2C6H4N2.2C5H8O2.Ni/c2*7-4-6-2-1-3-8-5-6;2*1-4(6)3-5(2)7;/h2*1-3,5H;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyHXPPSBGCPMWFKJ-DERJAXIWSA-L
MW465.14 g/mol
LogP1.58
Rot. Bonds2

About nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)

nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile) (PubChem CID 139057807) has the molecular formula C22H22N4NiO4 and a molecular weight of 465.14 g/mol. Its IUPAC name is nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile).

Molecular Properties

Compound Namenickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)
PubChem CID139057807
Molecular FormulaC22H22N4NiO4
Molecular Weight465.14 g/mol
Exact Mass464.10
IUPAC Namenickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].N#Cc1cccnc1.N#Cc1cccnc1.[Ni+2]
InChIInChI=1S/2C6H4N2.2C5H8O2.Ni/c2*7-4-6-2-1-3-8-5-6;2*1-4(6)3-5(2)7;/h2*1-3,5H;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyHXPPSBGCPMWFKJ-DERJAXIWSA-L
XLogP1.58
TPSA153.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.14
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5E)-1-Methyl-3,5-bis[(pyridin-4-YL)methylidene]piperidin-4-one
CID 5470919
4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
(3Z,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
CID 6383479
(3Z,5E)-1-Methyl-3,5-bis[(pyridin-3-YL)methylidene]piperidin-4-one
CID 2265240
(3E,5E)-1-Methyl-3,5-bis(3-pyridinylmethylene)-4-piperidinone
CID 2265242
2,6-Bis(3-pyridylmethylene)cyclohexan-1-one
CID 5322711
Mls000766145
CID 5382674
(2E,5E)-2,5-bis(pyridin-3-ylmethylene)cyclopentanone
CID 5868062
(1E,4E)-1,5-di(pyridin-4-yl)penta-1,4-dien-3-one
CID 15941757
Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(3Z,5E)-1-isopropyl-3,5-bis(pyridin-3-ylmethylene)piperidin-4-one
CID 5880955
4-[(E)-[(5E)-1-methyl-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-3-ylidene]methyl]benzonitrile
CID 155528174

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)?
The IUPAC name of nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile) (CID 139057807) is nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile).
What is the SMILES notation for nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)?
The canonical SMILES for nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].N#Cc1cccnc1.N#Cc1cccnc1.[Ni+2].
What is the InChIKey of nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)?
The InChIKey is HXPPSBGCPMWFKJ-DERJAXIWSA-L. The full InChI is InChI=1S/2C6H4N2.2C5H8O2.Ni/c2*7-4-6-2-1-3-8-5-6;2*1-4(6)3-5(2)7;/h2*1-3,5H;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;.
What are the key properties of nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)?
nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile) has a molecular weight of 465.14 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile) is sourced from PubChem (CID 139057807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).