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

C9H4BrF3N2O2 — CID 2801447

IUPAC5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)cc(Br)c2[nH]c1=O
InChIInChI=1S/C9H4BrF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)
InChIKeyXRZJFNLLFBTUGL-UHFFFAOYSA-N
MW309.04 g/mol
LogP2.00
Rot. Bonds

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

5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 2801447) has the molecular formula C9H4BrF3N2O2 and a molecular weight of 309.04 g/mol. Its IUPAC name is 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID2801447
Molecular FormulaC9H4BrF3N2O2
Molecular Weight309.04 g/mol
Exact Mass307.94
IUPAC Name5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)cc(Br)c2[nH]c1=O
InChIInChI=1S/C9H4BrF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)
InChIKeyXRZJFNLLFBTUGL-UHFFFAOYSA-N
XLogP2.00
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.04
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 44358433
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CID 12871985
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CID 18526434
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CID 18706416
CID 18706416
CID 19958565
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CID 19958594
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CID 19958595
CID 19958595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 2801447) is 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(C(F)(F)F)cc(Br)c2[nH]c1=O.
What is the InChIKey of 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is XRZJFNLLFBTUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17).
What are the key properties of 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 309.04 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 2801447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).