3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one

C16H12FN3O5 — CID 109402092

IUPAC3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1CC(O)c1ccccc1F
InChIInChI=1S/C16H12FN3O5/c17-13-4-2-1-3-12(13)14(21)9-19-16(22)25-15(18-19)10-5-7-11(8-6-10)20(23)24/h1-8,14,21H,9H2
InChIKeyRSEHCWGAOGCUJK-UHFFFAOYSA-N
MW345.29 g/mol
LogP2.28
Rot. Bonds5

About 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one

3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 109402092) has the molecular formula C16H12FN3O5 and a molecular weight of 345.29 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one
PubChem CID109402092
Molecular FormulaC16H12FN3O5
Molecular Weight345.29 g/mol
Exact Mass345.08
IUPAC Name3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1CC(O)c1ccccc1F
InChIInChI=1S/C16H12FN3O5/c17-13-4-2-1-3-12(13)14(21)9-19-16(22)25-15(18-19)10-5-7-11(8-6-10)20(23)24/h1-8,14,21H,9H2
InChIKeyRSEHCWGAOGCUJK-UHFFFAOYSA-N
XLogP2.28
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one (CID 109402092) is 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccc([N+](=O)[O-])cc2)nn1CC(O)c1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is RSEHCWGAOGCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O5/c17-13-4-2-1-3-12(13)14(21)9-19-16(22)25-15(18-19)10-5-7-11(8-6-10)20(23)24/h1-8,14,21H,9H2.
What are the key properties of 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one?
3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 345.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-2-hydroxyethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 109402092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).