8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

C11H4F3N5O5 — CID 11473358

IUPAC8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c([N+](=O)[O-])cc3n2n1
InChIInChI=1S/C11H4F3N5O5/c12-11(13,14)3-1-4-6(2-5(3)19(23)24)18-8(9(20)15-4)16-7(17-18)10(21)22/h1-2H,(H,15,20)(H,21,22)
InChIKeyPXDCYTGCVDDVAK-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.20
Rot. Bonds2

About 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11473358) has the molecular formula C11H4F3N5O5 and a molecular weight of 343.18 g/mol. Its IUPAC name is 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11473358
Molecular FormulaC11H4F3N5O5
Molecular Weight343.18 g/mol
Exact Mass343.02
IUPAC Name8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c([N+](=O)[O-])cc3n2n1
InChIInChI=1S/C11H4F3N5O5/c12-11(13,14)3-1-4-6(2-5(3)19(23)24)18-8(9(20)15-4)16-7(17-18)10(21)22/h1-2H,(H,15,20)(H,21,22)
InChIKeyPXDCYTGCVDDVAK-UHFFFAOYSA-N
XLogP1.20
TPSA143.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11473358) is 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c([N+](=O)[O-])cc3n2n1.
What is the InChIKey of 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is PXDCYTGCVDDVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F3N5O5/c12-11(13,14)3-1-4-6(2-5(3)19(23)24)18-8(9(20)15-4)16-7(17-18)10(21)22/h1-2H,(H,15,20)(H,21,22).
What are the key properties of 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11473358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).