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

C9H4BrF3N2O2 — CID 10733649

IUPAC6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Br)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C9H4BrF3N2O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)
InChIKeyJNPZMRSMTWKLPL-UHFFFAOYSA-N
MW309.04 g/mol
LogP2.00
Rot. Bonds

About 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10733649) has the molecular formula C9H4BrF3N2O2 and a molecular weight of 309.04 g/mol. Its IUPAC name is 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10733649
Molecular FormulaC9H4BrF3N2O2
Molecular Weight309.04 g/mol
Exact Mass307.94
IUPAC Name6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Br)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C9H4BrF3N2O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)
InChIKeyJNPZMRSMTWKLPL-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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 10733649) is 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(Br)c(C(F)(F)F)cc2[nH]c1=O.
What is the InChIKey of 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is JNPZMRSMTWKLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17).
What are the key properties of 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
6-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 6-bromo-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10733649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).