CID 140826858

C11H9BNO2 — CID 140826858

IUPAC—
SMILESO[B]Oc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C11H9BNO2/c14-12-15-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8,14H
InChIKeyPFJAJZLIAFKUPC-UHFFFAOYSA-N
MW198.01 g/mol
LogP1.65
Rot. Bonds3

About CID 140826858

CID 140826858 (PubChem CID 140826858) has the molecular formula C11H9BNO2 and a molecular weight of 198.01 g/mol.

Molecular Properties

Compound NameCID 140826858
PubChem CID140826858
Molecular FormulaC11H9BNO2
Molecular Weight198.01 g/mol
Exact Mass198.07
IUPAC Name—
SMILESO[B]Oc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C11H9BNO2/c14-12-15-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8,14H
InChIKeyPFJAJZLIAFKUPC-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 140826858?
The IUPAC name of CID 140826858 (CID 140826858) is not available.
What is the SMILES notation for CID 140826858?
The canonical SMILES for CID 140826858 is O[B]Oc1ccc(-c2cccnc2)cc1.
What is the InChIKey of CID 140826858?
The InChIKey is PFJAJZLIAFKUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BNO2/c14-12-15-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8,14H.
What are the key properties of CID 140826858?
CID 140826858 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 140826858 is sourced from PubChem (CID 140826858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).