6-nitro-2-phenyl-1,3-benzoxazole

C13H8N2O3 — CID 3092936

IUPAC6-nitro-2-phenyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C13H8N2O3/c16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-8H
InChIKeyAYJKXHHUESVOBM-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.40
Rot. Bonds2

About 6-nitro-2-phenyl-1,3-benzoxazole

6-nitro-2-phenyl-1,3-benzoxazole (PubChem CID 3092936) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 6-nitro-2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-nitro-2-phenyl-1,3-benzoxazole
PubChem CID3092936
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name6-nitro-2-phenyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C13H8N2O3/c16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-8H
InChIKeyAYJKXHHUESVOBM-UHFFFAOYSA-N
XLogP3.40
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-phenyl-1,3-benzoxazole?
The IUPAC name of 6-nitro-2-phenyl-1,3-benzoxazole (CID 3092936) is 6-nitro-2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 6-nitro-2-phenyl-1,3-benzoxazole?
The canonical SMILES for 6-nitro-2-phenyl-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of 6-nitro-2-phenyl-1,3-benzoxazole?
The InChIKey is AYJKXHHUESVOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 6-nitro-2-phenyl-1,3-benzoxazole?
6-nitro-2-phenyl-1,3-benzoxazole has a molecular weight of 240.22 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 3092936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).