5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole

C19H16BNO — CID 166020248

IUPAC5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole
SMILESCc1ccc2c(c1)N(c1ccccc1)B(c1ccccc1)O2
InChIInChI=1S/C19H16BNO/c1-15-12-13-19-18(14-15)21(17-10-6-3-7-11-17)20(22-19)16-8-4-2-5-9-16/h2-14H,1H3
InChIKeyVBSCSBQLAAVULX-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.92
Rot. Bonds2

About 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole

5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole (PubChem CID 166020248) has the molecular formula C19H16BNO and a molecular weight of 285.16 g/mol. Its IUPAC name is 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole.

Molecular Properties

Compound Name5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole
PubChem CID166020248
Molecular FormulaC19H16BNO
Molecular Weight285.16 g/mol
Exact Mass285.13
IUPAC Name5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole
SMILESCc1ccc2c(c1)N(c1ccccc1)B(c1ccccc1)O2
InChIInChI=1S/C19H16BNO/c1-15-12-13-19-18(14-15)21(17-10-6-3-7-11-17)20(22-19)16-8-4-2-5-9-16/h2-14H,1H3
InChIKeyVBSCSBQLAAVULX-UHFFFAOYSA-N
XLogP3.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole?
The IUPAC name of 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole (CID 166020248) is 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole.
What is the SMILES notation for 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole?
The canonical SMILES for 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole is Cc1ccc2c(c1)N(c1ccccc1)B(c1ccccc1)O2.
What is the InChIKey of 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole?
The InChIKey is VBSCSBQLAAVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BNO/c1-15-12-13-19-18(14-15)21(17-10-6-3-7-11-17)20(22-19)16-8-4-2-5-9-16/h2-14H,1H3.
What are the key properties of 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole?
5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole has a molecular weight of 285.16 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-diphenyl-1,3,2-benzoxazaborole is sourced from PubChem (CID 166020248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).