1-(3-chloro-4-fluorophenyl)-4-nitroimidazole

C9H5ClFN3O2 — CID 52953343

IUPAC1-(3-chloro-4-fluorophenyl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C9H5ClFN3O2/c10-7-3-6(1-2-8(7)11)13-4-9(12-5-13)14(15)16/h1-5H
InChIKeyXRIGTYMCTONROC-UHFFFAOYSA-N
MW241.61 g/mol
LogP2.57
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole

1-(3-chloro-4-fluorophenyl)-4-nitroimidazole (PubChem CID 52953343) has the molecular formula C9H5ClFN3O2 and a molecular weight of 241.61 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-nitroimidazole
PubChem CID52953343
Molecular FormulaC9H5ClFN3O2
Molecular Weight241.61 g/mol
Exact Mass241.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C9H5ClFN3O2/c10-7-3-6(1-2-8(7)11)13-4-9(12-5-13)14(15)16/h1-5H
InChIKeyXRIGTYMCTONROC-UHFFFAOYSA-N
XLogP2.57
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.61
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chloro-4-fluorophenyl)-4-nitroimidazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole (CID 52953343) is 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole is O=[N+]([O-])c1cn(-c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole?
The InChIKey is XRIGTYMCTONROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O2/c10-7-3-6(1-2-8(7)11)13-4-9(12-5-13)14(15)16/h1-5H.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole?
1-(3-chloro-4-fluorophenyl)-4-nitroimidazole has a molecular weight of 241.61 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-nitroimidazole is sourced from PubChem (CID 52953343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).