[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate

C15H9F3N2O4S — CID 90480433

IUPAC[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H9F3N2O4S/c16-15(17,18)9-5-6-13-11(7-9)19(14(21)8-24-20(22)23)10-3-1-2-4-12(10)25-13/h1-7H,8H2
InChIKeyKEAVXFTWFPXXGM-UHFFFAOYSA-N
MW370.31 g/mol
LogP4.04
Rot. Bonds3

About [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate

[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate (PubChem CID 90480433) has the molecular formula C15H9F3N2O4S and a molecular weight of 370.31 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
PubChem CID90480433
Molecular FormulaC15H9F3N2O4S
Molecular Weight370.31 g/mol
Exact Mass370.02
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H9F3N2O4S/c16-15(17,18)9-5-6-13-11(7-9)19(14(21)8-24-20(22)23)10-3-1-2-4-12(10)25-13/h1-7H,8H2
InChIKeyKEAVXFTWFPXXGM-UHFFFAOYSA-N
XLogP4.04
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.04
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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Related Compounds

1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 69450799
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone;dihydrochloride
CID 126477532

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate (CID 90480433) is [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate is O=C(CO[N+](=O)[O-])N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate?
The InChIKey is KEAVXFTWFPXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O4S/c16-15(17,18)9-5-6-13-11(7-9)19(14(21)8-24-20(22)23)10-3-1-2-4-12(10)25-13/h1-7H,8H2.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate?
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate has a molecular weight of 370.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate is sourced from PubChem (CID 90480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).