(E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one

C15H9FN2O3 — CID 45485154

IUPAC(E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1
InChIInChI=1S/C15H9FN2O3/c16-12-5-3-11(4-6-12)15(19)8-2-10-1-7-13-14(9-10)18(20)21-17-13/h1-9H/b8-2+
InChIKeyHXJNLZKVQNRYAD-KRXBUXKQSA-N
MW284.25 g/mol
LogP2.50
Rot. Bonds3

About (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one (PubChem CID 45485154) has the molecular formula C15H9FN2O3 and a molecular weight of 284.25 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
PubChem CID45485154
Molecular FormulaC15H9FN2O3
Molecular Weight284.25 g/mol
Exact Mass284.06
IUPAC Name(E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1
InChIInChI=1S/C15H9FN2O3/c16-12-5-3-11(4-6-12)15(19)8-2-10-1-7-13-14(9-10)18(20)21-17-13/h1-9H/b8-2+
InChIKeyHXJNLZKVQNRYAD-KRXBUXKQSA-N
XLogP2.50
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one (CID 45485154) is (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
The InChIKey is HXJNLZKVQNRYAD-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H9FN2O3/c16-12-5-3-11(4-6-12)15(19)8-2-10-1-7-13-14(9-10)18(20)21-17-13/h1-9H/b8-2+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one has a molecular weight of 284.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one is sourced from PubChem (CID 45485154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).