2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene

C12H9NO — CID 67960243

IUPAC2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESc1ccc(-c2cccc3o[nH]c23)cc1
InChIInChI=1S/C12H9NO/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-14-11/h1-8,13H
InChIKeySKCAIHMULCULAM-UHFFFAOYSA-N
MW183.21 g/mol
LogP3.43
Rot. Bonds1

About 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene

2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 67960243) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID67960243
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESc1ccc(-c2cccc3o[nH]c23)cc1
InChIInChI=1S/C12H9NO/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-14-11/h1-8,13H
InChIKeySKCAIHMULCULAM-UHFFFAOYSA-N
XLogP3.43
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene (CID 67960243) is 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene is c1ccc(-c2cccc3o[nH]c23)cc1.
What is the InChIKey of 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is SKCAIHMULCULAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c1-2-5-9(6-3-1)10-7-4-8-11-12(10)13-14-11/h1-8,13H.
What are the key properties of 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene?
2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 183.21 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-oxa-8-azabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 67960243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).