CID 59413433

C15H11BO — CID 59413433

IUPAC—
SMILES[B]c1oc2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C15H11BO/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)17-15(14)16/h2-9H,1H3
InChIKeyVOULPCFRQGGRJV-UHFFFAOYSA-N
MW218.06 g/mol
LogP3.20
Rot. Bonds1

About CID 59413433

CID 59413433 (PubChem CID 59413433) has the molecular formula C15H11BO and a molecular weight of 218.06 g/mol.

Molecular Properties

Compound NameCID 59413433
PubChem CID59413433
Molecular FormulaC15H11BO
Molecular Weight218.06 g/mol
Exact Mass218.09
IUPAC Name—
SMILES[B]c1oc2ccccc2c1-c1ccc(C)cc1
InChIInChI=1S/C15H11BO/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)17-15(14)16/h2-9H,1H3
InChIKeyVOULPCFRQGGRJV-UHFFFAOYSA-N
XLogP3.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 59413433?
The IUPAC name of CID 59413433 (CID 59413433) is not available.
What is the SMILES notation for CID 59413433?
The canonical SMILES for CID 59413433 is [B]c1oc2ccccc2c1-c1ccc(C)cc1.
What is the InChIKey of CID 59413433?
The InChIKey is VOULPCFRQGGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BO/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)17-15(14)16/h2-9H,1H3.
What are the key properties of CID 59413433?
CID 59413433 has a molecular weight of 218.06 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59413433 is sourced from PubChem (CID 59413433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).