1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone

C11H8FN3O3 — CID 3782182

IUPAC1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C11H8FN3O3/c12-9-3-1-8(2-4-9)10(16)5-14-6-11(13-7-14)15(17)18/h1-4,6-7H,5H2
InChIKeyLPTJDEIDQDLUGO-UHFFFAOYSA-N
MW249.20 g/mol
LogP1.81
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone

1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone (PubChem CID 3782182) has the molecular formula C11H8FN3O3 and a molecular weight of 249.20 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone
PubChem CID3782182
Molecular FormulaC11H8FN3O3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C11H8FN3O3/c12-9-3-1-8(2-4-9)10(16)5-14-6-11(13-7-14)15(17)18/h1-4,6-7H,5H2
InChIKeyLPTJDEIDQDLUGO-UHFFFAOYSA-N
XLogP1.81
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone (CID 3782182) is 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
The InChIKey is LPTJDEIDQDLUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3/c12-9-3-1-8(2-4-9)10(16)5-14-6-11(13-7-14)15(17)18/h1-4,6-7H,5H2.
What are the key properties of 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone?
1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone has a molecular weight of 249.20 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 3782182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).