zinc bis((E)-3-pyridin-4-ylprop-2-enoate)

C16H12N2O4Zn — CID 101142220

IUPACzinc bis((E)-3-pyridin-4-ylprop-2-enoate)
SMILESO=C([O-])/C=C/c1ccncc1.O=C([O-])/C=C/c1ccncc1.[Zn+2]
InChIInChI=1S/2C8H7NO2.Zn/c2*10-8(11)2-1-7-3-5-9-6-4-7;/h2*1-6H,(H,10,11);/q;;+2/p-2/b2*2-1+;
InChIKeyVPJTUBORHIUSGJ-BUOKYLHBSA-L
MW361.67 g/mol
LogP-0.31
Rot. Bonds4

About zinc bis((E)-3-pyridin-4-ylprop-2-enoate)

zinc bis((E)-3-pyridin-4-ylprop-2-enoate) (PubChem CID 101142220) has the molecular formula C16H12N2O4Zn and a molecular weight of 361.67 g/mol. Its IUPAC name is zinc bis((E)-3-pyridin-4-ylprop-2-enoate).

Molecular Properties

Compound Namezinc bis((E)-3-pyridin-4-ylprop-2-enoate)
PubChem CID101142220
Molecular FormulaC16H12N2O4Zn
Molecular Weight361.67 g/mol
Exact Mass360.01
IUPAC Namezinc bis((E)-3-pyridin-4-ylprop-2-enoate)
SMILESO=C([O-])/C=C/c1ccncc1.O=C([O-])/C=C/c1ccncc1.[Zn+2]
InChIInChI=1S/2C8H7NO2.Zn/c2*10-8(11)2-1-7-3-5-9-6-4-7;/h2*1-6H,(H,10,11);/q;;+2/p-2/b2*2-1+;
InChIKeyVPJTUBORHIUSGJ-BUOKYLHBSA-L
XLogP-0.31
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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((E)-3-pyridin-4-ylprop-2-enoate)?
The IUPAC name of zinc bis((E)-3-pyridin-4-ylprop-2-enoate) (CID 101142220) is zinc bis((E)-3-pyridin-4-ylprop-2-enoate).
What is the SMILES notation for zinc bis((E)-3-pyridin-4-ylprop-2-enoate)?
The canonical SMILES for zinc bis((E)-3-pyridin-4-ylprop-2-enoate) is O=C([O-])/C=C/c1ccncc1.O=C([O-])/C=C/c1ccncc1.[Zn+2].
What is the InChIKey of zinc bis((E)-3-pyridin-4-ylprop-2-enoate)?
The InChIKey is VPJTUBORHIUSGJ-BUOKYLHBSA-L. The full InChI is InChI=1S/2C8H7NO2.Zn/c2*10-8(11)2-1-7-3-5-9-6-4-7;/h2*1-6H,(H,10,11);/q;;+2/p-2/b2*2-1+;.
What are the key properties of zinc bis((E)-3-pyridin-4-ylprop-2-enoate)?
zinc bis((E)-3-pyridin-4-ylprop-2-enoate) has a molecular weight of 361.67 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((E)-3-pyridin-4-ylprop-2-enoate) is sourced from PubChem (CID 101142220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).