3-phenyl-2,1-benzoxazole

C13H9NO — CID 3460833

IUPAC3-phenyl-2,1-benzoxazole
SMILESc1ccc(-c2onc3ccccc23)cc1
InChIInChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H
InChIKeyHTNPXVDBSMVQMI-UHFFFAOYSA-N
MW195.22 g/mol
LogP3.49
Rot. Bonds1

About 3-phenyl-2,1-benzoxazole

3-phenyl-2,1-benzoxazole (PubChem CID 3460833) has the molecular formula C13H9NO and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-phenyl-2,1-benzoxazole.

Molecular Properties

Compound Name3-phenyl-2,1-benzoxazole
PubChem CID3460833
Molecular FormulaC13H9NO
Molecular Weight195.22 g/mol
Exact Mass195.07
IUPAC Name3-phenyl-2,1-benzoxazole
SMILESc1ccc(-c2onc3ccccc23)cc1
InChIInChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H
InChIKeyHTNPXVDBSMVQMI-UHFFFAOYSA-N
XLogP3.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,1-benzoxazole?
The IUPAC name of 3-phenyl-2,1-benzoxazole (CID 3460833) is 3-phenyl-2,1-benzoxazole.
What is the SMILES notation for 3-phenyl-2,1-benzoxazole?
The canonical SMILES for 3-phenyl-2,1-benzoxazole is c1ccc(-c2onc3ccccc23)cc1.
What is the InChIKey of 3-phenyl-2,1-benzoxazole?
The InChIKey is HTNPXVDBSMVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H.
What are the key properties of 3-phenyl-2,1-benzoxazole?
3-phenyl-2,1-benzoxazole has a molecular weight of 195.22 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,1-benzoxazole is sourced from PubChem (CID 3460833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).