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

C15H14BNO2 — CID 167433038

IUPAC2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
SMILESCc1ccc(B2OCC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C15H14BNO2/c1-12-7-9-14(10-8-12)16-18-11-15(17-19-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyUWXNROZCUGIZSN-UHFFFAOYSA-N
MW251.09 g/mol
LogP2.14
Rot. Bonds2

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

2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine (PubChem CID 167433038) has the molecular formula C15H14BNO2 and a molecular weight of 251.09 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
PubChem CID167433038
Molecular FormulaC15H14BNO2
Molecular Weight251.09 g/mol
Exact Mass251.11
IUPAC Name2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
SMILESCc1ccc(B2OCC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C15H14BNO2/c1-12-7-9-14(10-8-12)16-18-11-15(17-19-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyUWXNROZCUGIZSN-UHFFFAOYSA-N
XLogP2.14
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
CID 167433054
ethane;3-(4-methylphenyl)-5-phenyl-4H-pyrazole
CID 91231324
4-phenyl-5H-dioxazole
CID 141170538
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
5-methyl-3-(4-methylphenyl)-5-phenyl-4H-1,2-oxazole
CID 58473804
7-methyl-3-(4-phenylphenyl)-2H-1,4-benzoxazine
CID 118129533
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
The IUPAC name of 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine (CID 167433038) is 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine.
What is the SMILES notation for 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
The canonical SMILES for 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine is Cc1ccc(B2OCC(c3ccccc3)=NO2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
The InChIKey is UWXNROZCUGIZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO2/c1-12-7-9-14(10-8-12)16-18-11-15(17-19-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine?
2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine has a molecular weight of 251.09 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine is sourced from PubChem (CID 167433038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).