3-chloro-8-fluoro-1-nitro-10H-phenothiazine

C12H6ClFN2O2S — CID 24797211

IUPAC3-chloro-8-fluoro-1-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1Nc1cc(F)ccc1S2
InChIInChI=1S/C12H6ClFN2O2S/c13-6-3-9(16(17)18)12-11(4-6)19-10-2-1-7(14)5-8(10)15-12/h1-5,15H
InChIKeyVTKXJSWWHJMRNC-UHFFFAOYSA-N
MW296.71 g/mol
LogP4.60
Rot. Bonds1

About 3-chloro-8-fluoro-1-nitro-10H-phenothiazine

3-chloro-8-fluoro-1-nitro-10H-phenothiazine (PubChem CID 24797211) has the molecular formula C12H6ClFN2O2S and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-8-fluoro-1-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3-chloro-8-fluoro-1-nitro-10H-phenothiazine
PubChem CID24797211
Molecular FormulaC12H6ClFN2O2S
Molecular Weight296.71 g/mol
Exact Mass295.98
IUPAC Name3-chloro-8-fluoro-1-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1Nc1cc(F)ccc1S2
InChIInChI=1S/C12H6ClFN2O2S/c13-6-3-9(16(17)18)12-11(4-6)19-10-2-1-7(14)5-8(10)15-12/h1-5,15H
InChIKeyVTKXJSWWHJMRNC-UHFFFAOYSA-N
XLogP4.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
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 3-chloro-8-fluoro-1-nitro-10H-phenothiazine?
The IUPAC name of 3-chloro-8-fluoro-1-nitro-10H-phenothiazine (CID 24797211) is 3-chloro-8-fluoro-1-nitro-10H-phenothiazine.
What is the SMILES notation for 3-chloro-8-fluoro-1-nitro-10H-phenothiazine?
The canonical SMILES for 3-chloro-8-fluoro-1-nitro-10H-phenothiazine is O=[N+]([O-])c1cc(Cl)cc2c1Nc1cc(F)ccc1S2.
What is the InChIKey of 3-chloro-8-fluoro-1-nitro-10H-phenothiazine?
The InChIKey is VTKXJSWWHJMRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2O2S/c13-6-3-9(16(17)18)12-11(4-6)19-10-2-1-7(14)5-8(10)15-12/h1-5,15H.
What are the key properties of 3-chloro-8-fluoro-1-nitro-10H-phenothiazine?
3-chloro-8-fluoro-1-nitro-10H-phenothiazine has a molecular weight of 296.71 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-fluoro-1-nitro-10H-phenothiazine is sourced from PubChem (CID 24797211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).