2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide

C11H4F6N4O5 — CID 15337733

IUPAC2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide
SMILESO=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21)C(F)(F)F
InChIInChI=1S/C11H4F6N4O5/c12-10(13,14)3-1-4-6(2-5(3)21(25)26)20(8(23)7(22)18-4)19-9(24)11(15,16)17/h1-2H,(H,18,22)(H,19,24)
InChIKeyIXHWAVYHMMAHMA-UHFFFAOYSA-N
MW386.16 g/mol
LogP1.25
Rot. Bonds2

About 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide

2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide (PubChem CID 15337733) has the molecular formula C11H4F6N4O5 and a molecular weight of 386.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide
PubChem CID15337733
Molecular FormulaC11H4F6N4O5
Molecular Weight386.16 g/mol
Exact Mass386.01
IUPAC Name2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide
SMILESO=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21)C(F)(F)F
InChIInChI=1S/C11H4F6N4O5/c12-10(13,14)3-1-4-6(2-5(3)21(25)26)20(8(23)7(22)18-4)19-9(24)11(15,16)17/h1-2H,(H,18,22)(H,19,24)
InChIKeyIXHWAVYHMMAHMA-UHFFFAOYSA-N
XLogP1.25
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide (CID 15337733) is 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide is O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide?
The InChIKey is IXHWAVYHMMAHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6N4O5/c12-10(13,14)3-1-4-6(2-5(3)21(25)26)20(8(23)7(22)18-4)19-9(24)11(15,16)17/h1-2H,(H,18,22)(H,19,24).
What are the key properties of 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide?
2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide has a molecular weight of 386.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide is sourced from PubChem (CID 15337733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).