bis(2-phosphonatoacetonitrile);bis(zirconium(2+))

C4H4N2O6P2Zr2 — CID 23454985

IUPACbis(2-phosphonatoacetonitrile);bis(zirconium(2+))
SMILESN#CCP(=O)([O-])[O-].N#CCP(=O)([O-])[O-].[Zr+2].[Zr+2]
InChIInChI=1S/2C2H4NO3P.2Zr/c2*3-1-2-7(4,5)6;;/h2*2H2,(H2,4,5,6);;/q;;2*+2/p-4
InChIKeyUVSLFNDLSNUZKM-UHFFFAOYSA-J
MW420.48 g/mol
LogP-3.16
Rot. Bonds2

About bis(2-phosphonatoacetonitrile);bis(zirconium(2+))

bis(2-phosphonatoacetonitrile);bis(zirconium(2+)) (PubChem CID 23454985) has the molecular formula C4H4N2O6P2Zr2 and a molecular weight of 420.48 g/mol. Its IUPAC name is bis(2-phosphonatoacetonitrile);bis(zirconium(2+)).

Molecular Properties

Compound Namebis(2-phosphonatoacetonitrile);bis(zirconium(2+))
PubChem CID23454985
Molecular FormulaC4H4N2O6P2Zr2
Molecular Weight420.48 g/mol
Exact Mass417.76
IUPAC Namebis(2-phosphonatoacetonitrile);bis(zirconium(2+))
SMILESN#CCP(=O)([O-])[O-].N#CCP(=O)([O-])[O-].[Zr+2].[Zr+2]
InChIInChI=1S/2C2H4NO3P.2Zr/c2*3-1-2-7(4,5)6;;/h2*2H2,(H2,4,5,6);;/q;;2*+2/p-4
InChIKeyUVSLFNDLSNUZKM-UHFFFAOYSA-J
XLogP-3.16
TPSA173.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 5-3.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-phosphonatoacetonitrile);bis(zirconium(2+))?
The IUPAC name of bis(2-phosphonatoacetonitrile);bis(zirconium(2+)) (CID 23454985) is bis(2-phosphonatoacetonitrile);bis(zirconium(2+)).
What is the SMILES notation for bis(2-phosphonatoacetonitrile);bis(zirconium(2+))?
The canonical SMILES for bis(2-phosphonatoacetonitrile);bis(zirconium(2+)) is N#CCP(=O)([O-])[O-].N#CCP(=O)([O-])[O-].[Zr+2].[Zr+2].
What is the InChIKey of bis(2-phosphonatoacetonitrile);bis(zirconium(2+))?
The InChIKey is UVSLFNDLSNUZKM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C2H4NO3P.2Zr/c2*3-1-2-7(4,5)6;;/h2*2H2,(H2,4,5,6);;/q;;2*+2/p-4.
What are the key properties of bis(2-phosphonatoacetonitrile);bis(zirconium(2+))?
bis(2-phosphonatoacetonitrile);bis(zirconium(2+)) has a molecular weight of 420.48 g/mol, XLogP of -3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phosphonatoacetonitrile);bis(zirconium(2+)) is sourced from PubChem (CID 23454985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).