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

C14H16BNO — CID 13317552

IUPAC2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane
SMILESc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIInChI=1S/C14H16BNO/c1-3-7-13(8-4-1)15(16-11-12-17-15)14-9-5-2-6-10-14/h1-10H,11-12,16H2
InChIKeyQKVRQZFQCGZLDA-UHFFFAOYSA-N
MW225.10 g/mol
LogP-0.16
Rot. Bonds2

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

2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane (PubChem CID 13317552) has the molecular formula C14H16BNO and a molecular weight of 225.10 g/mol. Its IUPAC name is 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane.

Molecular Properties

Compound Name2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane
PubChem CID13317552
Molecular FormulaC14H16BNO
Molecular Weight225.10 g/mol
Exact Mass225.13
IUPAC Name2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane
SMILESc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIInChI=1S/C14H16BNO/c1-3-7-13(8-4-1)15(16-11-12-17-15)14-9-5-2-6-10-14/h1-10H,11-12,16H2
InChIKeyQKVRQZFQCGZLDA-UHFFFAOYSA-N
XLogP-0.16
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 5-0.16
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-boranuidacyclopentane?
The IUPAC name of 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane (CID 13317552) is 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane.
What is the SMILES notation for 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane?
The canonical SMILES for 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane is c1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1.
What is the InChIKey of 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane?
The InChIKey is QKVRQZFQCGZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO/c1-3-7-13(8-4-1)15(16-11-12-17-15)14-9-5-2-6-10-14/h1-10H,11-12,16H2.
What are the key properties of 2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane?
2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentane has a molecular weight of 225.10 g/mol, XLogP of -0.16, 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-boranuidacyclopentane is sourced from PubChem (CID 13317552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).