CID 21057491

C9H8O2Si — CID 21057491

IUPAC—
SMILESC=CC(=O)O[Si]c1ccccc1
InChIInChI=1S/C9H8O2Si/c1-2-9(10)11-12-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyBIGJFHDWNSYAFZ-UHFFFAOYSA-N
MW176.25 g/mol
LogP0.66
Rot. Bonds3

About CID 21057491

CID 21057491 (PubChem CID 21057491) has the molecular formula C9H8O2Si and a molecular weight of 176.25 g/mol.

Molecular Properties

Compound NameCID 21057491
PubChem CID21057491
Molecular FormulaC9H8O2Si
Molecular Weight176.25 g/mol
Exact Mass176.03
IUPAC Name—
SMILESC=CC(=O)O[Si]c1ccccc1
InChIInChI=1S/C9H8O2Si/c1-2-9(10)11-12-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyBIGJFHDWNSYAFZ-UHFFFAOYSA-N
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 21057491?
The IUPAC name of CID 21057491 (CID 21057491) is not available.
What is the SMILES notation for CID 21057491?
The canonical SMILES for CID 21057491 is C=CC(=O)O[Si]c1ccccc1.
What is the InChIKey of CID 21057491?
The InChIKey is BIGJFHDWNSYAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2Si/c1-2-9(10)11-12-8-6-4-3-5-7-8/h2-7H,1H2.
What are the key properties of CID 21057491?
CID 21057491 has a molecular weight of 176.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21057491 is sourced from PubChem (CID 21057491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).