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

C18H14F3N3O5 — CID 170748590

IUPAC5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
SMILESC[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2c(CO)c([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14F3N3O5/c1-10(11-3-2-4-12(7-11)29-18(19,20)21)23-15-6-5-14(24(27)28)13(9-25)17(15)22-8-16(23)26/h2-8,10,25H,9H2,1H3/t10-/m0/s1
InChIKeyQXLBQTFXEDHSCU-JTQLQIEISA-N
MW409.32 g/mol
LogP3.30
Rot. Bonds5

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

5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one (PubChem CID 170748590) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
PubChem CID170748590
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one
SMILESC[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2c(CO)c([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14F3N3O5/c1-10(11-3-2-4-12(7-11)29-18(19,20)21)23-15-6-5-14(24(27)28)13(9-25)17(15)22-8-16(23)26/h2-8,10,25H,9H2,1H3/t10-/m0/s1
InChIKeyQXLBQTFXEDHSCU-JTQLQIEISA-N
XLogP3.30
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
The IUPAC name of 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one (CID 170748590) is 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
The canonical SMILES for 5-(hydroxymethyl)-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(CO)c([N+](=O)[O-])ccc21.
What is the InChIKey of 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
The InChIKey is QXLBQTFXEDHSCU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14F3N3O5/c1-10(11-3-2-4-12(7-11)29-18(19,20)21)23-15-6-5-14(24(27)28)13(9-25)17(15)22-8-16(23)26/h2-8,10,25H,9H2,1H3/t10-/m0/s1.
What are the key properties of 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one?
5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one has a molecular weight of 409.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-6-nitro-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-2-one is sourced from PubChem (CID 170748590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).