CID 123872189

C15H11BNO2 — CID 123872189

IUPAC—
SMILESO[B]Oc1ccc(-c2ccc3ccccc3n2)cc1
InChIInChI=1S/C15H11BNO2/c18-16-19-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10,18H
InChIKeyWMNOXVSOAZQUJS-UHFFFAOYSA-N
MW248.07 g/mol
LogP2.81
Rot. Bonds3

About CID 123872189

CID 123872189 (PubChem CID 123872189) has the molecular formula C15H11BNO2 and a molecular weight of 248.07 g/mol.

Molecular Properties

Compound NameCID 123872189
PubChem CID123872189
Molecular FormulaC15H11BNO2
Molecular Weight248.07 g/mol
Exact Mass248.09
IUPAC Name—
SMILESO[B]Oc1ccc(-c2ccc3ccccc3n2)cc1
InChIInChI=1S/C15H11BNO2/c18-16-19-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10,18H
InChIKeyWMNOXVSOAZQUJS-UHFFFAOYSA-N
XLogP2.81
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.81
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 123872189?
The IUPAC name of CID 123872189 (CID 123872189) is not available.
What is the SMILES notation for CID 123872189?
The canonical SMILES for CID 123872189 is O[B]Oc1ccc(-c2ccc3ccccc3n2)cc1.
What is the InChIKey of CID 123872189?
The InChIKey is WMNOXVSOAZQUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BNO2/c18-16-19-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10,18H.
What are the key properties of CID 123872189?
CID 123872189 has a molecular weight of 248.07 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123872189 is sourced from PubChem (CID 123872189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).