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

C20H22Br2N2NiO4 — CID 139204226

IUPACbis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
SMILESBrc1cccnc1.Brc1cccnc1.CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Ni+2]
InChIInChI=1S/2C5H4BrN.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-;
InChIKeyQWXGLXWDTMFFBP-DERJAXIWSA-L
MW572.91 g/mol
LogP3.36
Rot. Bonds2

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

bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) (PubChem CID 139204226) has the molecular formula C20H22Br2N2NiO4 and a molecular weight of 572.91 g/mol. Its IUPAC name is bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Namebis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
PubChem CID139204226
Molecular FormulaC20H22Br2N2NiO4
Molecular Weight572.91 g/mol
Exact Mass569.93
IUPAC Namebis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
SMILESBrc1cccnc1.Brc1cccnc1.CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Ni+2]
InChIInChI=1S/2C5H4BrN.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-;
InChIKeyQWXGLXWDTMFFBP-DERJAXIWSA-L
XLogP3.36
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.91
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-bis(3-bromo-2-pyridyl)penta-1,4-dien-3-one
CID 56955718
(1E,4E)-1,5-bis(4-bromo-2-pyridyl)penta-1,4-dien-3-one
CID 56955719
3-Bromo-1-[5-(3-bromopyridin-1-ium-1-yl)hexan-2-yl]pyridin-1-ium
CID 3753890
nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(4-(trifluoromethyl)pyridine)
CID 168345841
nickel(2+);bis((Z)-4-oxopent-2-en-2-olate);bis(pyridine-3-carbonitrile)
CID 139057807
2-Bromo-3-methylpyridine-bromanilic acid (1/1)
CID 139061682
dicopper;bis((2Z,4Z)-6-oxohepta-2,4-diene-2,4-diolate);bis(pyridine)
CID 139067763
bis(acetylacetonato)oxidopyridinevanadium(IV)
CID 139072971
Bis(acetylacetonato-kappa^2^O,O')(pyridine-kappaN)(thiocyanato-kappaN)manganese(III)
CID 139086188
CID 139087725
CID 139087725
[(2-py)2BMe2)Ni(acac]
CID 139110423
Bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate
CID 139137942

Frequently Asked Questions

What is the IUPAC name of bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
The IUPAC name of bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) (CID 139204226) is bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate).
What is the SMILES notation for bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
The canonical SMILES for bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) is Brc1cccnc1.Brc1cccnc1.CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Ni+2].
What is the InChIKey of bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
The InChIKey is QWXGLXWDTMFFBP-DERJAXIWSA-L. The full InChI is InChI=1S/2C5H4BrN.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-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)?
bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) has a molecular weight of 572.91 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139204226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).