2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine

C14H11BBrNO2 — CID 167433054

IUPAC2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
SMILESBrc1ccc(B2OCC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C14H11BBrNO2/c16-13-8-6-12(7-9-13)15-18-10-14(17-19-15)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyXMTIBDNWZZSMGO-UHFFFAOYSA-N
MW315.96 g/mol
LogP2.60
Rot. Bonds2

About 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine

2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine (PubChem CID 167433054) has the molecular formula C14H11BBrNO2 and a molecular weight of 315.96 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
PubChem CID167433054
Molecular FormulaC14H11BBrNO2
Molecular Weight315.96 g/mol
Exact Mass315.01
IUPAC Name2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
SMILESBrc1ccc(B2OCC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C14H11BBrNO2/c16-13-8-6-12(7-9-13)15-18-10-14(17-19-15)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyXMTIBDNWZZSMGO-UHFFFAOYSA-N
XLogP2.60
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.96
LogP ≤ 52.60
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 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
The IUPAC name of 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine (CID 167433054) is 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine.
What is the SMILES notation for 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
The canonical SMILES for 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine is Brc1ccc(B2OCC(c3ccccc3)=NO2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
The InChIKey is XMTIBDNWZZSMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BBrNO2/c16-13-8-6-12(7-9-13)15-18-10-14(17-19-15)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine has a molecular weight of 315.96 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine is sourced from PubChem (CID 167433054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).