methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)

C11H17O2Zr — CID 88655285

IUPACmethanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)
SMILESC[O-].C[O-].[Zr+3].c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.2CH3O.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*1-2;/h3,6-7H,1-2,4-5H2;2*1H3;/q3*-1;+3
InChIKeyJVRSMYBJECUCGS-UHFFFAOYSA-N
MW272.48 g/mol
LogP0.23
Rot. Bonds

About methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)

methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+) (PubChem CID 88655285) has the molecular formula C11H17O2Zr and a molecular weight of 272.48 g/mol. Its IUPAC name is methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+).

Molecular Properties

Compound Namemethanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)
PubChem CID88655285
Molecular FormulaC11H17O2Zr
Molecular Weight272.48 g/mol
Exact Mass271.03
IUPAC Namemethanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)
SMILESC[O-].C[O-].[Zr+3].c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.2CH3O.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*1-2;/h3,6-7H,1-2,4-5H2;2*1H3;/q3*-1;+3
InChIKeyJVRSMYBJECUCGS-UHFFFAOYSA-N
XLogP0.23
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)?
The IUPAC name of methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+) (CID 88655285) is methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+).
What is the SMILES notation for methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)?
The canonical SMILES for methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+) is C[O-].C[O-].[Zr+3].c1cc2c([cH-]1)CCCC2.
What is the InChIKey of methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)?
The InChIKey is JVRSMYBJECUCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11.2CH3O.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*1-2;/h3,6-7H,1-2,4-5H2;2*1H3;/q3*-1;+3.
What are the key properties of methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+)?
methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+) has a molecular weight of 272.48 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanolate;4,5,6,7-tetrahydro-1H-inden-1-ide;zirconium(3+) is sourced from PubChem (CID 88655285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).