4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C15H9F3N4O4 — CID 67633912

IUPAC4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n(Nc2ccccc2)c1=O
InChIInChI=1S/C15H9F3N4O4/c16-15(17,18)9-6-10-12(7-11(9)22(25)26)21(14(24)13(23)19-10)20-8-4-2-1-3-5-8/h1-7,20H,(H,19,23)
InChIKeyYKXLWKLDGJNYML-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.49
Rot. Bonds3

About 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 67633912) has the molecular formula C15H9F3N4O4 and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID67633912
Molecular FormulaC15H9F3N4O4
Molecular Weight366.26 g/mol
Exact Mass366.06
IUPAC Name4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n(Nc2ccccc2)c1=O
InChIInChI=1S/C15H9F3N4O4/c16-15(17,18)9-6-10-12(7-11(9)22(25)26)21(14(24)13(23)19-10)20-8-4-2-1-3-5-8/h1-7,20H,(H,19,23)
InChIKeyYKXLWKLDGJNYML-UHFFFAOYSA-N
XLogP2.49
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.49
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'}

Analyze 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 67633912) is 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n(Nc2ccccc2)c1=O.
What is the InChIKey of 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is YKXLWKLDGJNYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O4/c16-15(17,18)9-6-10-12(7-11(9)22(25)26)21(14(24)13(23)19-10)20-8-4-2-1-3-5-8/h1-7,20H,(H,19,23).
What are the key properties of 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 366.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 67633912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).