5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

C9H4F3N3O4 — CID 21189964

IUPAC5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)cc([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C9H4F3N3O4/c10-9(11,12)3-1-4-6(5(2-3)15(18)19)14-8(17)7(16)13-4/h1-2H,(H,13,16)(H,14,17)
InChIKeyWWWKPVFLAVPMSI-UHFFFAOYSA-N
MW275.14 g/mol
LogP1.14
Rot. Bonds1

About 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 21189964) has the molecular formula C9H4F3N3O4 and a molecular weight of 275.14 g/mol. Its IUPAC name is 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID21189964
Molecular FormulaC9H4F3N3O4
Molecular Weight275.14 g/mol
Exact Mass275.02
IUPAC Name5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)cc([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C9H4F3N3O4/c10-9(11,12)3-1-4-6(5(2-3)15(18)19)14-8(17)7(16)13-4/h1-2H,(H,13,16)(H,14,17)
InChIKeyWWWKPVFLAVPMSI-UHFFFAOYSA-N
XLogP1.14
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 21189964) is 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(C(F)(F)F)cc([N+](=O)[O-])c2[nH]c1=O.
What is the InChIKey of 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is WWWKPVFLAVPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O4/c10-9(11,12)3-1-4-6(5(2-3)15(18)19)14-8(17)7(16)13-4/h1-2H,(H,13,16)(H,14,17).
What are the key properties of 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 275.14 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 21189964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).