propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate

C9H24N2O10Zr — CID 22492669

IUPACpropan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate
SMILESCCCO.CCC[O-].CCC[O-].O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zr+4]
InChIInChI=1S/C3H8O.2C3H7O.2NO3.H2O.Zr/c3*1-2-3-4;2*2-1(3)4;;/h4H,2-3H2,1H3;2*2-3H2,1H3;;;1H2;/q;4*-1;;+4
InChIKeyOOXPJCCXNWMJED-UHFFFAOYSA-N
MW411.52 g/mol
LogP-1.40
Rot. Bonds3

About propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate

propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate (PubChem CID 22492669) has the molecular formula C9H24N2O10Zr and a molecular weight of 411.52 g/mol. Its IUPAC name is propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate.

Molecular Properties

Compound Namepropan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate
PubChem CID22492669
Molecular FormulaC9H24N2O10Zr
Molecular Weight411.52 g/mol
Exact Mass410.05
IUPAC Namepropan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate
SMILESCCCO.CCC[O-].CCC[O-].O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zr+4]
InChIInChI=1S/C3H8O.2C3H7O.2NO3.H2O.Zr/c3*1-2-3-4;2*2-1(3)4;;/h4H,2-3H2,1H3;2*2-3H2,1H3;;;1H2;/q;4*-1;;+4
InChIKeyOOXPJCCXNWMJED-UHFFFAOYSA-N
XLogP-1.40
TPSA230.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 13026523
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CID 6391766
CID 6391766

Frequently Asked Questions

What is the IUPAC name of propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate?
The IUPAC name of propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate (CID 22492669) is propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate.
What is the SMILES notation for propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate?
The canonical SMILES for propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate is CCCO.CCC[O-].CCC[O-].O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zr+4].
What is the InChIKey of propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate?
The InChIKey is OOXPJCCXNWMJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O.2C3H7O.2NO3.H2O.Zr/c3*1-2-3-4;2*2-1(3)4;;/h4H,2-3H2,1H3;2*2-3H2,1H3;;;1H2;/q;4*-1;;+4.
What are the key properties of propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate?
propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate has a molecular weight of 411.52 g/mol, XLogP of -1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;bis(propan-1-olate);zirconium(4+);dinitrate;hydrate is sourced from PubChem (CID 22492669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).