CID 87993412

C12H18Cl2O3SiZr-2 — CID 87993412

IUPAC—
SMILESCl.Cl.O=[Zr]=[Si].OCCO.[CH3-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C2H6O2.CH3.2ClH.O.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;;;;/h1-7H;3-4H,1-2H2;1H3;2*1H;;;/q-1;;-1;;;;;
InChIKeyZWQKDEORWSHCIU-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.32
Rot. Bonds1

About CID 87993412

CID 87993412 (PubChem CID 87993412) has the molecular formula C12H18Cl2O3SiZr-2 and a molecular weight of 400.49 g/mol.

Molecular Properties

Compound NameCID 87993412
PubChem CID87993412
Molecular FormulaC12H18Cl2O3SiZr-2
Molecular Weight400.49 g/mol
Exact Mass397.95
IUPAC Name—
SMILESCl.Cl.O=[Zr]=[Si].OCCO.[CH3-].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C2H6O2.CH3.2ClH.O.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;;;;/h1-7H;3-4H,1-2H2;1H3;2*1H;;;/q-1;;-1;;;;;
InChIKeyZWQKDEORWSHCIU-UHFFFAOYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87997118

Frequently Asked Questions

What is the IUPAC name of CID 87993412?
The IUPAC name of CID 87993412 (CID 87993412) is not available.
What is the SMILES notation for CID 87993412?
The canonical SMILES for CID 87993412 is Cl.Cl.O=[Zr]=[Si].OCCO.[CH3-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87993412?
The InChIKey is ZWQKDEORWSHCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C2H6O2.CH3.2ClH.O.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;3-1-2-4;;;;;;/h1-7H;3-4H,1-2H2;1H3;2*1H;;;/q-1;;-1;;;;;.
What are the key properties of CID 87993412?
CID 87993412 has a molecular weight of 400.49 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87993412 is sourced from PubChem (CID 87993412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).