CID 71771626

C11H9BNO2 — CID 71771626

IUPAC—
SMILESO[B]Oc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C11H9BNO2/c14-12-15-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8,14H
InChIKeyPIMSUERDWJQWII-UHFFFAOYSA-N
MW198.01 g/mol
LogP1.65
Rot. Bonds3

About CID 71771626

CID 71771626 (PubChem CID 71771626) has the molecular formula C11H9BNO2 and a molecular weight of 198.01 g/mol.

Molecular Properties

Compound NameCID 71771626
PubChem CID71771626
Molecular FormulaC11H9BNO2
Molecular Weight198.01 g/mol
Exact Mass198.07
IUPAC Name—
SMILESO[B]Oc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C11H9BNO2/c14-12-15-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8,14H
InChIKeyPIMSUERDWJQWII-UHFFFAOYSA-N
XLogP1.65
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.01
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 71771626?
The IUPAC name of CID 71771626 (CID 71771626) is not available.
What is the SMILES notation for CID 71771626?
The canonical SMILES for CID 71771626 is O[B]Oc1ccc(-c2ccccc2)cn1.
What is the InChIKey of CID 71771626?
The InChIKey is PIMSUERDWJQWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BNO2/c14-12-15-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8,14H.
What are the key properties of CID 71771626?
CID 71771626 has a molecular weight of 198.01 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71771626 is sourced from PubChem (CID 71771626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).