CID 90089006

C13H21BNO2 — CID 90089006

IUPAC—
SMILESCNc1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C13H21BNO2/c1-12(2,16)13(3,4)17-14-10-6-8-11(15-5)9-7-10/h6-9,15-16H,1-5H3
InChIKeyAXLOYKSFGDRJEG-UHFFFAOYSA-N
MW234.13 g/mol
LogP1.54
Rot. Bonds5

About CID 90089006

CID 90089006 (PubChem CID 90089006) has the molecular formula C13H21BNO2 and a molecular weight of 234.13 g/mol.

Molecular Properties

Compound NameCID 90089006
PubChem CID90089006
Molecular FormulaC13H21BNO2
Molecular Weight234.13 g/mol
Exact Mass234.17
IUPAC Name—
SMILESCNc1ccc([B]OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C13H21BNO2/c1-12(2,16)13(3,4)17-14-10-6-8-11(15-5)9-7-10/h6-9,15-16H,1-5H3
InChIKeyAXLOYKSFGDRJEG-UHFFFAOYSA-N
XLogP1.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 90089006?
The IUPAC name of CID 90089006 (CID 90089006) is not available.
What is the SMILES notation for CID 90089006?
The canonical SMILES for CID 90089006 is CNc1ccc([B]OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of CID 90089006?
The InChIKey is AXLOYKSFGDRJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BNO2/c1-12(2,16)13(3,4)17-14-10-6-8-11(15-5)9-7-10/h6-9,15-16H,1-5H3.
What are the key properties of CID 90089006?
CID 90089006 has a molecular weight of 234.13 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90089006 is sourced from PubChem (CID 90089006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).