acetyl 2-oxopropanoate;nickel

C5H6NiO4 — CID 160677893

IUPACacetyl 2-oxopropanoate;nickel
SMILESCC(=O)OC(=O)C(C)=O.[Ni]
InChIInChI=1S/C5H6O4.Ni/c1-3(6)5(8)9-4(2)7;/h1-2H3;
InChIKeyRNTKWHJWIOURMG-UHFFFAOYSA-N
MW188.79 g/mol
LogP-0.34
Rot. Bonds1

About acetyl 2-oxopropanoate;nickel

acetyl 2-oxopropanoate;nickel (PubChem CID 160677893) has the molecular formula C5H6NiO4 and a molecular weight of 188.79 g/mol. Its IUPAC name is acetyl 2-oxopropanoate;nickel.

Molecular Properties

Compound Nameacetyl 2-oxopropanoate;nickel
PubChem CID160677893
Molecular FormulaC5H6NiO4
Molecular Weight188.79 g/mol
Exact Mass187.96
IUPAC Nameacetyl 2-oxopropanoate;nickel
SMILESCC(=O)OC(=O)C(C)=O.[Ni]
InChIInChI=1S/C5H6O4.Ni/c1-3(6)5(8)9-4(2)7;/h1-2H3;
InChIKeyRNTKWHJWIOURMG-UHFFFAOYSA-N
XLogP-0.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.79
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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acetyl acetate;chromium(2+)
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CID 160689228
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Frequently Asked Questions

What is the IUPAC name of acetyl 2-oxopropanoate;nickel?
The IUPAC name of acetyl 2-oxopropanoate;nickel (CID 160677893) is acetyl 2-oxopropanoate;nickel.
What is the SMILES notation for acetyl 2-oxopropanoate;nickel?
The canonical SMILES for acetyl 2-oxopropanoate;nickel is CC(=O)OC(=O)C(C)=O.[Ni].
What is the InChIKey of acetyl 2-oxopropanoate;nickel?
The InChIKey is RNTKWHJWIOURMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.Ni/c1-3(6)5(8)9-4(2)7;/h1-2H3;.
What are the key properties of acetyl 2-oxopropanoate;nickel?
acetyl 2-oxopropanoate;nickel has a molecular weight of 188.79 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-oxopropanoate;nickel is sourced from PubChem (CID 160677893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).