CID 22266984

C6H6BO2 — CID 22266984

IUPAC—
SMILESO[B]O.c1cc2ccc1-2
InChIInChI=1S/C6H4.BH2O2/c1-2-6-4-3-5(1)6;2-1-3/h1-4H;2-3H
InChIKeyBHUCVQBXBJVMNW-UHFFFAOYSA-N
MW120.92 g/mol
LogP0.17
Rot. Bonds

About CID 22266984

CID 22266984 (PubChem CID 22266984) has the molecular formula C6H6BO2 and a molecular weight of 120.92 g/mol.

Molecular Properties

Compound NameCID 22266984
PubChem CID22266984
Molecular FormulaC6H6BO2
Molecular Weight120.92 g/mol
Exact Mass121.05
IUPAC Name—
SMILESO[B]O.c1cc2ccc1-2
InChIInChI=1S/C6H4.BH2O2/c1-2-6-4-3-5(1)6;2-1-3/h1-4H;2-3H
InChIKeyBHUCVQBXBJVMNW-UHFFFAOYSA-N
XLogP0.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.92
LogP ≤ 50.17
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 22266984?
The IUPAC name of CID 22266984 (CID 22266984) is not available.
What is the SMILES notation for CID 22266984?
The canonical SMILES for CID 22266984 is O[B]O.c1cc2ccc1-2.
What is the InChIKey of CID 22266984?
The InChIKey is BHUCVQBXBJVMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.BH2O2/c1-2-6-4-3-5(1)6;2-1-3/h1-4H;2-3H.
What are the key properties of CID 22266984?
CID 22266984 has a molecular weight of 120.92 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22266984 is sourced from PubChem (CID 22266984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).