CID 89227224

C8H11B2O2 — CID 89227224

IUPAC—
SMILESC[B]Cc1ccccc1B(O)O
InChIInChI=1S/C8H11B2O2/c1-9-6-7-4-2-3-5-8(7)10(11)12/h2-5,11-12H,6H2,1H3
InChIKeyOLICNOHEGRTOPL-UHFFFAOYSA-N
MW160.80 g/mol
LogP-0.38
Rot. Bonds3

About CID 89227224

CID 89227224 (PubChem CID 89227224) has the molecular formula C8H11B2O2 and a molecular weight of 160.80 g/mol.

Molecular Properties

Compound NameCID 89227224
PubChem CID89227224
Molecular FormulaC8H11B2O2
Molecular Weight160.80 g/mol
Exact Mass161.09
IUPAC Name—
SMILESC[B]Cc1ccccc1B(O)O
InChIInChI=1S/C8H11B2O2/c1-9-6-7-4-2-3-5-8(7)10(11)12/h2-5,11-12H,6H2,1H3
InChIKeyOLICNOHEGRTOPL-UHFFFAOYSA-N
XLogP-0.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.80
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89227224?
The IUPAC name of CID 89227224 (CID 89227224) is not available.
What is the SMILES notation for CID 89227224?
The canonical SMILES for CID 89227224 is C[B]Cc1ccccc1B(O)O.
What is the InChIKey of CID 89227224?
The InChIKey is OLICNOHEGRTOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11B2O2/c1-9-6-7-4-2-3-5-8(7)10(11)12/h2-5,11-12H,6H2,1H3.
What are the key properties of CID 89227224?
CID 89227224 has a molecular weight of 160.80 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227224 is sourced from PubChem (CID 89227224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).