calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine

C17H20CaN2O3 — CID 173092020

IUPACcalcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine
SMILESCC(=O)C(C(C)=O)C(C)=O.[Ca+2].[H-].[H-].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C7H10O3.Ca.2H/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(8)7(5(2)9)6(3)10;;;/h1-8H;7H,1-3H3;;;/q;;+2;2*-1
InChIKeyXDQFEGQZBCNCGC-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.36
Rot. Bonds4

About calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine

calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine (PubChem CID 173092020) has the molecular formula C17H20CaN2O3 and a molecular weight of 340.44 g/mol. Its IUPAC name is calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namecalcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine
PubChem CID173092020
Molecular FormulaC17H20CaN2O3
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Namecalcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine
SMILESCC(=O)C(C(C)=O)C(C)=O.[Ca+2].[H-].[H-].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C7H10O3.Ca.2H/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(8)7(5(2)9)6(3)10;;;/h1-8H;7H,1-3H3;;;/q;;+2;2*-1
InChIKeyXDQFEGQZBCNCGC-UHFFFAOYSA-N
XLogP2.36
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174959125
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tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802

Frequently Asked Questions

What is the IUPAC name of calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine?
The IUPAC name of calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine (CID 173092020) is calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine.
What is the SMILES notation for calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine?
The canonical SMILES for calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine is CC(=O)C(C(C)=O)C(C)=O.[Ca+2].[H-].[H-].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine?
The InChIKey is XDQFEGQZBCNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C7H10O3.Ca.2H/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(8)7(5(2)9)6(3)10;;;/h1-8H;7H,1-3H3;;;/q;;+2;2*-1.
What are the key properties of calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine?
calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine has a molecular weight of 340.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine is sourced from PubChem (CID 173092020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).