CID 89168186

C8H12BO — CID 89168186

IUPAC—
SMILESC[B]C1=C(O)C=CC(C)C1
InChIInChI=1S/C8H12BO/c1-6-3-4-8(10)7(5-6)9-2/h3-4,6,10H,5H2,1-2H3
InChIKeyVVVMCWXVXOALCT-UHFFFAOYSA-N
MW134.99 g/mol
LogP2.10
Rot. Bonds1

About CID 89168186

CID 89168186 (PubChem CID 89168186) has the molecular formula C8H12BO and a molecular weight of 134.99 g/mol.

Molecular Properties

Compound NameCID 89168186
PubChem CID89168186
Molecular FormulaC8H12BO
Molecular Weight134.99 g/mol
Exact Mass135.10
IUPAC Name—
SMILESC[B]C1=C(O)C=CC(C)C1
InChIInChI=1S/C8H12BO/c1-6-3-4-8(10)7(5-6)9-2/h3-4,6,10H,5H2,1-2H3
InChIKeyVVVMCWXVXOALCT-UHFFFAOYSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.99
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 89168186?
The IUPAC name of CID 89168186 (CID 89168186) is not available.
What is the SMILES notation for CID 89168186?
The canonical SMILES for CID 89168186 is C[B]C1=C(O)C=CC(C)C1.
What is the InChIKey of CID 89168186?
The InChIKey is VVVMCWXVXOALCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BO/c1-6-3-4-8(10)7(5-6)9-2/h3-4,6,10H,5H2,1-2H3.
What are the key properties of CID 89168186?
CID 89168186 has a molecular weight of 134.99 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89168186 is sourced from PubChem (CID 89168186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).