5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one

C15H8F3N3O4 — CID 66969259

IUPAC5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)10-3-7-11(8-4-10)20-14(22)25-13(19-20)9-1-5-12(6-2-9)21(23)24/h1-8H
InChIKeyXJBHCFDAUPEAPT-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.42
Rot. Bonds3

About 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one

5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 66969259) has the molecular formula C15H8F3N3O4 and a molecular weight of 351.24 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
PubChem CID66969259
Molecular FormulaC15H8F3N3O4
Molecular Weight351.24 g/mol
Exact Mass351.05
IUPAC Name5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)10-3-7-11(8-4-10)20-14(22)25-13(19-20)9-1-5-12(6-2-9)21(23)24/h1-8H
InChIKeyXJBHCFDAUPEAPT-UHFFFAOYSA-N
XLogP3.42
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one (CID 66969259) is 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is XJBHCFDAUPEAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O4/c16-15(17,18)10-3-7-11(8-4-10)20-14(22)25-13(19-20)9-1-5-12(6-2-9)21(23)24/h1-8H.
What are the key properties of 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one?
5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 351.24 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 66969259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).