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

C9H5BrF3N3O2 — CID 19958595

IUPAC6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESNc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1C(F)(F)F
InChIInChI=1S/C9H5BrF3N3O2/c10-2-1-3-6(16-8(18)7(17)15-3)4(5(2)14)9(11,12)13/h1H,14H2,(H,15,17)(H,16,18)
InChIKeyPFJVKCOUPNCWIK-UHFFFAOYSA-N
MW324.06 g/mol
LogP1.58
Rot. Bonds

About 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione

6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 19958595) has the molecular formula C9H5BrF3N3O2 and a molecular weight of 324.06 g/mol. Its IUPAC name is 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID19958595
Molecular FormulaC9H5BrF3N3O2
Molecular Weight324.06 g/mol
Exact Mass322.95
IUPAC Name6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESNc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1C(F)(F)F
InChIInChI=1S/C9H5BrF3N3O2/c10-2-1-3-6(16-8(18)7(17)15-3)4(5(2)14)9(11,12)13/h1H,14H2,(H,15,17)(H,16,18)
InChIKeyPFJVKCOUPNCWIK-UHFFFAOYSA-N
XLogP1.58
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-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 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 19958595) is 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is Nc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1C(F)(F)F.
What is the InChIKey of 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is PFJVKCOUPNCWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3O2/c10-2-1-3-6(16-8(18)7(17)15-3)4(5(2)14)9(11,12)13/h1H,14H2,(H,15,17)(H,16,18).
What are the key properties of 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 324.06 g/mol, XLogP of 1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-bromo-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 19958595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).