2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane

C15H18BNO — CID 71660004

IUPAC2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane
SMILESc1ccc([B-]2(c3ccccc3)[NH2+]CCCO2)cc1
InChIInChI=1S/C15H18BNO/c1-3-8-14(9-4-1)16(17-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13,17H2
InChIKeyWNWXZESRWSPEHI-UHFFFAOYSA-N
MW239.13 g/mol
LogP0.23
Rot. Bonds2

About 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane

2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane (PubChem CID 71660004) has the molecular formula C15H18BNO and a molecular weight of 239.13 g/mol. Its IUPAC name is 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane.

Molecular Properties

Compound Name2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane
PubChem CID71660004
Molecular FormulaC15H18BNO
Molecular Weight239.13 g/mol
Exact Mass239.15
IUPAC Name2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane
SMILESc1ccc([B-]2(c3ccccc3)[NH2+]CCCO2)cc1
InChIInChI=1S/C15H18BNO/c1-3-8-14(9-4-1)16(17-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13,17H2
InChIKeyWNWXZESRWSPEHI-UHFFFAOYSA-N
XLogP0.23
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane?
The IUPAC name of 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane (CID 71660004) is 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane.
What is the SMILES notation for 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane?
The canonical SMILES for 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane is c1ccc([B-]2(c3ccccc3)[NH2+]CCCO2)cc1.
What is the InChIKey of 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane?
The InChIKey is WNWXZESRWSPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO/c1-3-8-14(9-4-1)16(17-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13,17H2.
What are the key properties of 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane?
2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane has a molecular weight of 239.13 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclohexane is sourced from PubChem (CID 71660004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).