2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one

C16H9ClFN3O3 — CID 135518892

IUPAC2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccccc1F
InChIInChI=1S/C16H9ClFN3O3/c17-11-6-5-10(8-14(11)21(23)24)15-19-13(16(22)20-15)7-9-3-1-2-4-12(9)18/h1-8H,(H,19,20,22)
InChIKeyGWFJBERXFOPIMQ-UHFFFAOYSA-N
MW345.72 g/mol
LogP3.30
Rot. Bonds3

About 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one

2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one (PubChem CID 135518892) has the molecular formula C16H9ClFN3O3 and a molecular weight of 345.72 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one
PubChem CID135518892
Molecular FormulaC16H9ClFN3O3
Molecular Weight345.72 g/mol
Exact Mass345.03
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccccc1F
InChIInChI=1S/C16H9ClFN3O3/c17-11-6-5-10(8-14(11)21(23)24)15-19-13(16(22)20-15)7-9-3-1-2-4-12(9)18/h1-8H,(H,19,20,22)
InChIKeyGWFJBERXFOPIMQ-UHFFFAOYSA-N
XLogP3.30
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one (CID 135518892) is 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one is O=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1ccccc1F.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is GWFJBERXFOPIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O3/c17-11-6-5-10(8-14(11)21(23)24)15-19-13(16(22)20-15)7-9-3-1-2-4-12(9)18/h1-8H,(H,19,20,22).
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one?
2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 345.72 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 135518892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).