bis(2,2-dichloroacetate);nickel(2+)

C4H2Cl4NiO4 — CID 18984292

IUPACbis(2,2-dichloroacetate);nickel(2+)
SMILESO=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Ni+2]
InChIInChI=1S/2C2H2Cl2O2.Ni/c2*3-1(4)2(5)6;/h2*1H,(H,5,6);/q;;+2/p-2
InChIKeyLGQKBNOVQOYVNO-UHFFFAOYSA-L
MW314.56 g/mol
LogP-0.92
Rot. Bonds2

About bis(2,2-dichloroacetate);nickel(2+)

bis(2,2-dichloroacetate);nickel(2+) (PubChem CID 18984292) has the molecular formula C4H2Cl4NiO4 and a molecular weight of 314.56 g/mol. Its IUPAC name is bis(2,2-dichloroacetate);nickel(2+).

Molecular Properties

Compound Namebis(2,2-dichloroacetate);nickel(2+)
PubChem CID18984292
Molecular FormulaC4H2Cl4NiO4
Molecular Weight314.56 g/mol
Exact Mass311.81
IUPAC Namebis(2,2-dichloroacetate);nickel(2+)
SMILESO=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Ni+2]
InChIInChI=1S/2C2H2Cl2O2.Ni/c2*3-1(4)2(5)6;/h2*1H,(H,5,6);/q;;+2/p-2
InChIKeyLGQKBNOVQOYVNO-UHFFFAOYSA-L
XLogP-0.92
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2,2-dichloroacetate)
CID 56953502
cobalt(2+);bis(2,2-dichloroacetate)
CID 18984290
bis(2,2-dichloroacetate);iron(2+)
CID 18984297
2-chloropropanedioate
CID 19901306
(2R)-2-bromo-2-chloroacetate
CID 11904280
disodium;2-chloropropanedioate
CID 118724292
2-chloro-3-methylbutanoate
CID 19083669
3-chloro-2-methylbutanoate
CID 19773769
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
bis(2-hydroxypropanoate);nickel(2+)
CID 15920056
potassium 2-chloro-3-oxopropanoate
CID 87271899
bis(2,3-dichloropropanoate);mercury(2+)
CID 22603891

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dichloroacetate);nickel(2+)?
The IUPAC name of bis(2,2-dichloroacetate);nickel(2+) (CID 18984292) is bis(2,2-dichloroacetate);nickel(2+).
What is the SMILES notation for bis(2,2-dichloroacetate);nickel(2+)?
The canonical SMILES for bis(2,2-dichloroacetate);nickel(2+) is O=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Ni+2].
What is the InChIKey of bis(2,2-dichloroacetate);nickel(2+)?
The InChIKey is LGQKBNOVQOYVNO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H2Cl2O2.Ni/c2*3-1(4)2(5)6;/h2*1H,(H,5,6);/q;;+2/p-2.
What are the key properties of bis(2,2-dichloroacetate);nickel(2+)?
bis(2,2-dichloroacetate);nickel(2+) has a molecular weight of 314.56 g/mol, XLogP of -0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dichloroacetate);nickel(2+) is sourced from PubChem (CID 18984292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).