5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium

C14H9FN2O2 — CID 57397645

IUPAC5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(C=Cc3ccccc3F)cc21
InChIInChI=1S/C14H9FN2O2/c15-12-4-2-1-3-11(12)7-5-10-6-8-13-14(9-10)17(18)19-16-13/h1-9H
InChIKeyCSIUEQHLPFNHFP-UHFFFAOYSA-N
MW256.24 g/mol
LogP2.77
Rot. Bonds2

About 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium

5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium (PubChem CID 57397645) has the molecular formula C14H9FN2O2 and a molecular weight of 256.24 g/mol. Its IUPAC name is 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium
PubChem CID57397645
Molecular FormulaC14H9FN2O2
Molecular Weight256.24 g/mol
Exact Mass256.06
IUPAC Name5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(C=Cc3ccccc3F)cc21
InChIInChI=1S/C14H9FN2O2/c15-12-4-2-1-3-11(12)7-5-10-6-8-13-14(9-10)17(18)19-16-13/h1-9H
InChIKeyCSIUEQHLPFNHFP-UHFFFAOYSA-N
XLogP2.77
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium (CID 57397645) is 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium is [O-][n+]1onc2ccc(C=Cc3ccccc3F)cc21.
What is the InChIKey of 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium?
The InChIKey is CSIUEQHLPFNHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2/c15-12-4-2-1-3-11(12)7-5-10-6-8-13-14(9-10)17(18)19-16-13/h1-9H.
What are the key properties of 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium?
5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium has a molecular weight of 256.24 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenyl)ethenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 57397645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).