carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)

C9H16OZr — CID 87201590

IUPACcarbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)
SMILESCC[O-].[C-]1=CC=CC1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C5H5.C2H5O.2CH3.Zr/c1-2-4-5-3-1;1-2-3;;;/h1-3H,4H2;2H2,1H3;2*1H3;/q4*-1;+4
InChIKeySHNIUZWUKVHLPX-UHFFFAOYSA-N
MW231.45 g/mol
LogP1.57
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)

carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+) (PubChem CID 87201590) has the molecular formula C9H16OZr and a molecular weight of 231.45 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+).

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)
PubChem CID87201590
Molecular FormulaC9H16OZr
Molecular Weight231.45 g/mol
Exact Mass230.02
IUPAC Namecarbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)
SMILESCC[O-].[C-]1=CC=CC1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C5H5.C2H5O.2CH3.Zr/c1-2-4-5-3-1;1-2-3;;;/h1-3H,4H2;2H2,1H3;2*1H3;/q4*-1;+4
InChIKeySHNIUZWUKVHLPX-UHFFFAOYSA-N
XLogP1.57
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)?
The IUPAC name of carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+) (CID 87201590) is carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+).
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+) is CC[O-].[C-]1=CC=CC1.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)?
The InChIKey is SHNIUZWUKVHLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C2H5O.2CH3.Zr/c1-2-4-5-3-1;1-2-3;;;/h1-3H,4H2;2H2,1H3;2*1H3;/q4*-1;+4.
What are the key properties of carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+)?
carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+) has a molecular weight of 231.45 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;ethanolate;zirconium(4+) is sourced from PubChem (CID 87201590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).