4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C9H4F3N3O5 — CID 10661214

IUPAC4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2c(C(F)(F)F)cc([N+](=O)[O-])cc2n(O)c1=O
InChIInChI=1S/C9H4F3N3O5/c10-9(11,12)4-1-3(15(19)20)2-5-6(4)13-7(16)8(17)14(5)18/h1-2,18H,(H,13,16)
InChIKeyLYJATALMPXSOHD-UHFFFAOYSA-N
MW291.14 g/mol
LogP0.85
Rot. Bonds1

About 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione

4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 10661214) has the molecular formula C9H4F3N3O5 and a molecular weight of 291.14 g/mol. Its IUPAC name is 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID10661214
Molecular FormulaC9H4F3N3O5
Molecular Weight291.14 g/mol
Exact Mass291.01
IUPAC Name4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2c(C(F)(F)F)cc([N+](=O)[O-])cc2n(O)c1=O
InChIInChI=1S/C9H4F3N3O5/c10-9(11,12)4-1-3(15(19)20)2-5-6(4)13-7(16)8(17)14(5)18/h1-2,18H,(H,13,16)
InChIKeyLYJATALMPXSOHD-UHFFFAOYSA-N
XLogP0.85
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 10661214) is 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2c(C(F)(F)F)cc([N+](=O)[O-])cc2n(O)c1=O.
What is the InChIKey of 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is LYJATALMPXSOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O5/c10-9(11,12)4-1-3(15(19)20)2-5-6(4)13-7(16)8(17)14(5)18/h1-2,18H,(H,13,16).
What are the key properties of 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 291.14 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-nitro-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10661214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).