zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine

C20H22N2O4Zn — CID 139060389

IUPACzinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C5H8O2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;/h1-8H;2*3,6H,1-2H3;/q;;;+2/p-2/b;2*4-3-;
InChIKeyNZLJQZWXGFXTEA-QDMRRLORSA-L
MW419.80 g/mol
LogP1.82
Rot. Bonds3

About zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine

zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine (PubChem CID 139060389) has the molecular formula C20H22N2O4Zn and a molecular weight of 419.80 g/mol. Its IUPAC name is zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namezinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine
PubChem CID139060389
Molecular FormulaC20H22N2O4Zn
Molecular Weight419.80 g/mol
Exact Mass418.09
IUPAC Namezinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C5H8O2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;/h1-8H;2*3,6H,1-2H3;/q;;;+2/p-2/b;2*4-3-;
InChIKeyNZLJQZWXGFXTEA-QDMRRLORSA-L
XLogP1.82
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine?
The IUPAC name of zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine (CID 139060389) is zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine.
What is the SMILES notation for zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine?
The canonical SMILES for zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Zn+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine?
The InChIKey is NZLJQZWXGFXTEA-QDMRRLORSA-L. The full InChI is InChI=1S/C10H8N2.2C5H8O2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;/h1-8H;2*3,6H,1-2H3;/q;;;+2/p-2/b;2*4-3-;.
What are the key properties of zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine?
zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine has a molecular weight of 419.80 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139060389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).