6-methyl-2-phenyl-1,3,6,2-dioxazaborocane

C11H16BNO2 — CID 15375366

IUPAC6-methyl-2-phenyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(c2ccccc2)OCC1
InChIInChI=1S/C11H16BNO2/c1-13-7-9-14-12(15-10-8-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeySTYAQQQTUSOBDR-UHFFFAOYSA-N
MW205.07 g/mol
LogP0.36
Rot. Bonds1

About 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane

6-methyl-2-phenyl-1,3,6,2-dioxazaborocane (PubChem CID 15375366) has the molecular formula C11H16BNO2 and a molecular weight of 205.07 g/mol. Its IUPAC name is 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-methyl-2-phenyl-1,3,6,2-dioxazaborocane
PubChem CID15375366
Molecular FormulaC11H16BNO2
Molecular Weight205.07 g/mol
Exact Mass205.13
IUPAC Name6-methyl-2-phenyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(c2ccccc2)OCC1
InChIInChI=1S/C11H16BNO2/c1-13-7-9-14-12(15-10-8-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeySTYAQQQTUSOBDR-UHFFFAOYSA-N
XLogP0.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 50.36
H-Bond Donors ≤ 50
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 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane (CID 15375366) is 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane is CN1CCOB(c2ccccc2)OCC1.
What is the InChIKey of 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane?
The InChIKey is STYAQQQTUSOBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2/c1-13-7-9-14-12(15-10-8-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane?
6-methyl-2-phenyl-1,3,6,2-dioxazaborocane has a molecular weight of 205.07 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 15375366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).