carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)

C10H19OZr — CID 22676437

IUPACcarbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)
SMILESCC(C)O.[C-]1=CC=CC1.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C5H5.C3H8O.2CH3.Zr/c1-2-4-5-3-1;1-3(2)4;;;/h1-3H,4H2;3-4H,1-2H3;2*1H3;/q-1;;2*-1;+3
InChIKeyTZSVACPMZRNIHR-UHFFFAOYSA-N
MW246.48 g/mol
LogP2.59
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)

carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+) (PubChem CID 22676437) has the molecular formula C10H19OZr and a molecular weight of 246.48 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+).

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)
PubChem CID22676437
Molecular FormulaC10H19OZr
Molecular Weight246.48 g/mol
Exact Mass245.05
IUPAC Namecarbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)
SMILESCC(C)O.[C-]1=CC=CC1.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C5H5.C3H8O.2CH3.Zr/c1-2-4-5-3-1;1-3(2)4;;;/h1-3H,4H2;3-4H,1-2H3;2*1H3;/q-1;;2*-1;+3
InChIKeyTZSVACPMZRNIHR-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
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;propan-2-ol;zirconium(3+)?
The IUPAC name of carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+) (CID 22676437) is carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+).
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+) is CC(C)O.[C-]1=CC=CC1.[CH3-].[CH3-].[Zr+3].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)?
The InChIKey is TZSVACPMZRNIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C3H8O.2CH3.Zr/c1-2-4-5-3-1;1-3(2)4;;;/h1-3H,4H2;3-4H,1-2H3;2*1H3;/q-1;;2*-1;+3.
What are the key properties of carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+)?
carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+) has a molecular weight of 246.48 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;propan-2-ol;zirconium(3+) is sourced from PubChem (CID 22676437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).