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

C20H22I2N2NiO4 — CID 139204231

IUPACbis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].Ic1cccnc1.Ic1cccnc1.[Ni+2]
InChIInChI=1S/2C5H4IN.2C5H8O2.Ni/c2*6-5-2-1-3-7-4-5;2*1-4(6)3-5(2)7;/h2*1-4H;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyUFFXRSSWGLYSJD-DERJAXIWSA-L
MW666.91 g/mol
LogP3.05
Rot. Bonds2

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

bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) (PubChem CID 139204231) has the molecular formula C20H22I2N2NiO4 and a molecular weight of 666.91 g/mol. Its IUPAC name is bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Namebis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
PubChem CID139204231
Molecular FormulaC20H22I2N2NiO4
Molecular Weight666.91 g/mol
Exact Mass665.90
IUPAC Namebis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].Ic1cccnc1.Ic1cccnc1.[Ni+2]
InChIInChI=1S/2C5H4IN.2C5H8O2.Ni/c2*6-5-2-1-3-7-4-5;2*1-4(6)3-5(2)7;/h2*1-4H;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyUFFXRSSWGLYSJD-DERJAXIWSA-L
XLogP3.05
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.91
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
Mls000766145
CID 5382674
(1E,4E)-1,5-Di-2-pyridinyl-1,4-pentadien-3-one
CID 68191671
(1E,4E)-1-(6-methyl-2-pyridinyl)-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 145977584
Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(1E,3E,6E,8E)-1,9-dipyridin-3-ylnona-1,3,6,8-tetraen-5-one
CID 155530786
(1E,3E,6E,8E)-1,9-dipyridin-4-ylnona-1,3,6,8-tetraen-5-one
CID 155538645
(1E,3E,6E,8E)-1,9-dipyridin-2-ylnona-1,3,6,8-tetraen-5-one
CID 155555038
Tetrakis(mu-(acetato-kappaO:kappaO'))bis(pyridine)dicopper
CID 203800
(1E,4E,6E)-1,7-dipyridin-3-ylhepta-1,4,6-trien-3-one
CID 127038911
(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
CID 127039581

Frequently Asked Questions

What is the IUPAC name of bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
The IUPAC name of bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) (CID 139204231) is bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate).
What is the SMILES notation for bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
The canonical SMILES for bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].Ic1cccnc1.Ic1cccnc1.[Ni+2].
What is the InChIKey of bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
The InChIKey is UFFXRSSWGLYSJD-DERJAXIWSA-L. The full InChI is InChI=1S/2C5H4IN.2C5H8O2.Ni/c2*6-5-2-1-3-7-4-5;2*1-4(6)3-5(2)7;/h2*1-4H;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;.
What are the key properties of bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) has a molecular weight of 666.91 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-iodopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139204231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).