calcium;dioxirane-3,3-diol;hydride;nickel

CH4CaNiO4 — CID 174738759

IUPACcalcium;dioxirane-3,3-diol;hydride;nickel
SMILESOC1(O)OO1.[Ca+2].[H-].[H-].[Ni]
InChIInChI=1S/CH2O4.Ca.Ni.2H/c2-1(3)4-5-1;;;;/h2-3H;;;;/q;+2;;2*-1
InChIKeyBKLNZRNLXGKQAB-UHFFFAOYSA-N
MW178.81 g/mol
LogP-1.61
Rot. Bonds

About calcium;dioxirane-3,3-diol;hydride;nickel

calcium;dioxirane-3,3-diol;hydride;nickel (PubChem CID 174738759) has the molecular formula CH4CaNiO4 and a molecular weight of 178.81 g/mol. Its IUPAC name is calcium;dioxirane-3,3-diol;hydride;nickel.

Molecular Properties

Compound Namecalcium;dioxirane-3,3-diol;hydride;nickel
PubChem CID174738759
Molecular FormulaCH4CaNiO4
Molecular Weight178.81 g/mol
Exact Mass177.91
IUPAC Namecalcium;dioxirane-3,3-diol;hydride;nickel
SMILESOC1(O)OO1.[Ca+2].[H-].[H-].[Ni]
InChIInChI=1S/CH2O4.Ca.Ni.2H/c2-1(3)4-5-1;;;;/h2-3H;;;;/q;+2;;2*-1
InChIKeyBKLNZRNLXGKQAB-UHFFFAOYSA-N
XLogP-1.61
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.81
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

lithium;dioxirane-3,3-diol;hydride;manganese
CID 174494593
dioxirane-3,3-diol;zinc
CID 87186873
cobalt;dioxirane-3,3-diol;manganese
CID 174678591
1,3,5-trioxane-2,2,4,4,6,6-hexol
CID 91305625
alumane;3-hydroperoxydioxiran-3-ol
CID 175238595
calcium;magnesium;cobalt;hydride;nickel
CID 175494719
calcium;hydride;hypobromous acid
CID 173106917
lanthanum;3-methoxydioxiran-3-ol
CID 175608723
azane;3-methoxydioxiran-3-ol
CID 174848331
3-methyl-2,4-dioxabicyclo[1.1.0]butan-1-ol
CID 173021166
3,3-dimethyldioxolane-4,4-diol
CID 19069932
4-chloro-4-hydroxydioxetan-3-one
CID 102161112

Frequently Asked Questions

What is the IUPAC name of calcium;dioxirane-3,3-diol;hydride;nickel?
The IUPAC name of calcium;dioxirane-3,3-diol;hydride;nickel (CID 174738759) is calcium;dioxirane-3,3-diol;hydride;nickel.
What is the SMILES notation for calcium;dioxirane-3,3-diol;hydride;nickel?
The canonical SMILES for calcium;dioxirane-3,3-diol;hydride;nickel is OC1(O)OO1.[Ca+2].[H-].[H-].[Ni].
What is the InChIKey of calcium;dioxirane-3,3-diol;hydride;nickel?
The InChIKey is BKLNZRNLXGKQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2O4.Ca.Ni.2H/c2-1(3)4-5-1;;;;/h2-3H;;;;/q;+2;;2*-1.
What are the key properties of calcium;dioxirane-3,3-diol;hydride;nickel?
calcium;dioxirane-3,3-diol;hydride;nickel has a molecular weight of 178.81 g/mol, XLogP of -1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dioxirane-3,3-diol;hydride;nickel is sourced from PubChem (CID 174738759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).