4-phenyl-3H-1,2,3-benzodioxazole

C12H9NO2 — CID 141035988

IUPAC4-phenyl-3H-1,2,3-benzodioxazole
SMILESc1ccc(-c2cccc3c2NOO3)cc1
InChIInChI=1S/C12H9NO2/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-15-14-11/h1-8,13H
InChIKeyDGAJZNRLUVMKIV-UHFFFAOYSA-N
MW199.21 g/mol
LogP3.00
Rot. Bonds1

About 4-phenyl-3H-1,2,3-benzodioxazole

4-phenyl-3H-1,2,3-benzodioxazole (PubChem CID 141035988) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-phenyl-3H-1,2,3-benzodioxazole.

Molecular Properties

Compound Name4-phenyl-3H-1,2,3-benzodioxazole
PubChem CID141035988
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name4-phenyl-3H-1,2,3-benzodioxazole
SMILESc1ccc(-c2cccc3c2NOO3)cc1
InChIInChI=1S/C12H9NO2/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-15-14-11/h1-8,13H
InChIKeyDGAJZNRLUVMKIV-UHFFFAOYSA-N
XLogP3.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3H-1,2,3-benzodioxazole?
The IUPAC name of 4-phenyl-3H-1,2,3-benzodioxazole (CID 141035988) is 4-phenyl-3H-1,2,3-benzodioxazole.
What is the SMILES notation for 4-phenyl-3H-1,2,3-benzodioxazole?
The canonical SMILES for 4-phenyl-3H-1,2,3-benzodioxazole is c1ccc(-c2cccc3c2NOO3)cc1.
What is the InChIKey of 4-phenyl-3H-1,2,3-benzodioxazole?
The InChIKey is DGAJZNRLUVMKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-15-14-11/h1-8,13H.
What are the key properties of 4-phenyl-3H-1,2,3-benzodioxazole?
4-phenyl-3H-1,2,3-benzodioxazole has a molecular weight of 199.21 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3H-1,2,3-benzodioxazole is sourced from PubChem (CID 141035988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).