2-methyl-5-phenyl-1,3,2-oxazaborolidine

C9H12BNO — CID 139892853

IUPAC2-methyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCB1NCC(c2ccccc2)O1
InChIInChI=1S/C9H12BNO/c1-10-11-7-9(12-10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChIKeyZPRGEOYIRZOLSU-UHFFFAOYSA-N
MW161.01 g/mol
LogP1.47
Rot. Bonds1

About 2-methyl-5-phenyl-1,3,2-oxazaborolidine

2-methyl-5-phenyl-1,3,2-oxazaborolidine (PubChem CID 139892853) has the molecular formula C9H12BNO and a molecular weight of 161.01 g/mol. Its IUPAC name is 2-methyl-5-phenyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name2-methyl-5-phenyl-1,3,2-oxazaborolidine
PubChem CID139892853
Molecular FormulaC9H12BNO
Molecular Weight161.01 g/mol
Exact Mass161.10
IUPAC Name2-methyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCB1NCC(c2ccccc2)O1
InChIInChI=1S/C9H12BNO/c1-10-11-7-9(12-10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChIKeyZPRGEOYIRZOLSU-UHFFFAOYSA-N
XLogP1.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.01
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-5-phenyl-1,3,2-oxazaborolidine?
The IUPAC name of 2-methyl-5-phenyl-1,3,2-oxazaborolidine (CID 139892853) is 2-methyl-5-phenyl-1,3,2-oxazaborolidine.
What is the SMILES notation for 2-methyl-5-phenyl-1,3,2-oxazaborolidine?
The canonical SMILES for 2-methyl-5-phenyl-1,3,2-oxazaborolidine is CB1NCC(c2ccccc2)O1.
What is the InChIKey of 2-methyl-5-phenyl-1,3,2-oxazaborolidine?
The InChIKey is ZPRGEOYIRZOLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO/c1-10-11-7-9(12-10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3.
What are the key properties of 2-methyl-5-phenyl-1,3,2-oxazaborolidine?
2-methyl-5-phenyl-1,3,2-oxazaborolidine has a molecular weight of 161.01 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 139892853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).