5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one

C17H11ClF3N3O4 — CID 170748351

IUPAC5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
SMILESC[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2c(Cl)c([N+](=O)[O-])ccc21
InChIInChI=1S/C17H11ClF3N3O4/c1-9(10-3-2-4-11(7-10)28-17(19,20)21)23-13-6-5-12(24(26)27)15(18)16(13)22-8-14(23)25/h2-9H,1H3/t9-/m0/s1
InChIKeyKXYPJLDXPLKUEB-VIFPVBQESA-N
MW413.74 g/mol
LogP4.47
Rot. Bonds4

About 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one

5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one (PubChem CID 170748351) has the molecular formula C17H11ClF3N3O4 and a molecular weight of 413.74 g/mol. Its IUPAC name is 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one.

Molecular Properties

Compound Name5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
PubChem CID170748351
Molecular FormulaC17H11ClF3N3O4
Molecular Weight413.74 g/mol
Exact Mass413.04
IUPAC Name5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
SMILESC[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2c(Cl)c([N+](=O)[O-])ccc21
InChIInChI=1S/C17H11ClF3N3O4/c1-9(10-3-2-4-11(7-10)28-17(19,20)21)23-13-6-5-12(24(26)27)15(18)16(13)22-8-14(23)25/h2-9H,1H3/t9-/m0/s1
InChIKeyKXYPJLDXPLKUEB-VIFPVBQESA-N
XLogP4.47
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
CID 170748590
1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea
CID 170748279
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119011135
6-amino-1-[(1S)-1-[6-(trifluoromethoxy)-2-pyridinyl]ethyl]quinoxalin-2-one
CID 170748647
2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
CID 134620874
6-chloro-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyrazin-2-amine
CID 133348279
1-[1-(6-chloro-3-pyridinyl)-3-methylbutyl]-4-oxo-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 59623719
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
The IUPAC name of 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one (CID 170748351) is 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one.
What is the SMILES notation for 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
The canonical SMILES for 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one is C[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2c(Cl)c([N+](=O)[O-])ccc21.
What is the InChIKey of 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
The InChIKey is KXYPJLDXPLKUEB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11ClF3N3O4/c1-9(10-3-2-4-11(7-10)28-17(19,20)21)23-13-6-5-12(24(26)27)15(18)16(13)22-8-14(23)25/h2-9H,1H3/t9-/m0/s1.
What are the key properties of 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one has a molecular weight of 413.74 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one is sourced from PubChem (CID 170748351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).