2-phenyl-1,3,2-benzodioxaborinin-4-one

C13H9BO3 — CID 577831

IUPAC2-phenyl-1,3,2-benzodioxaborinin-4-one
SMILESO=C1OB(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C13H9BO3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H
InChIKeyZSFMFFNOMAGGPZ-UHFFFAOYSA-N
MW224.02 g/mol
LogP1.63
Rot. Bonds1

About 2-phenyl-1,3,2-benzodioxaborinin-4-one

2-phenyl-1,3,2-benzodioxaborinin-4-one (PubChem CID 577831) has the molecular formula C13H9BO3 and a molecular weight of 224.02 g/mol. Its IUPAC name is 2-phenyl-1,3,2-benzodioxaborinin-4-one.

Molecular Properties

Compound Name2-phenyl-1,3,2-benzodioxaborinin-4-one
PubChem CID577831
Molecular FormulaC13H9BO3
Molecular Weight224.02 g/mol
Exact Mass224.06
IUPAC Name2-phenyl-1,3,2-benzodioxaborinin-4-one
SMILESO=C1OB(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C13H9BO3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H
InChIKeyZSFMFFNOMAGGPZ-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 51.63
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-phenyl-1,3,2-benzodioxaborinin-4-one?
The IUPAC name of 2-phenyl-1,3,2-benzodioxaborinin-4-one (CID 577831) is 2-phenyl-1,3,2-benzodioxaborinin-4-one.
What is the SMILES notation for 2-phenyl-1,3,2-benzodioxaborinin-4-one?
The canonical SMILES for 2-phenyl-1,3,2-benzodioxaborinin-4-one is O=C1OB(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 2-phenyl-1,3,2-benzodioxaborinin-4-one?
The InChIKey is ZSFMFFNOMAGGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BO3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 2-phenyl-1,3,2-benzodioxaborinin-4-one?
2-phenyl-1,3,2-benzodioxaborinin-4-one has a molecular weight of 224.02 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3,2-benzodioxaborinin-4-one is sourced from PubChem (CID 577831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).