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

C9H5ClF3N3O2 — CID 10779078

IUPAC6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESNc1c(C(F)(F)F)cc2[nH]c(=O)c(=O)[nH]c2c1Cl
InChIInChI=1S/C9H5ClF3N3O2/c10-4-5(14)2(9(11,12)13)1-3-6(4)16-8(18)7(17)15-3/h1H,14H2,(H,15,17)(H,16,18)
InChIKeyXULFMFFBVSZUNU-UHFFFAOYSA-N
MW279.61 g/mol
LogP1.47
Rot. Bonds

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

6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10779078) has the molecular formula C9H5ClF3N3O2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10779078
Molecular FormulaC9H5ClF3N3O2
Molecular Weight279.61 g/mol
Exact Mass279.00
IUPAC Name6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESNc1c(C(F)(F)F)cc2[nH]c(=O)c(=O)[nH]c2c1Cl
InChIInChI=1S/C9H5ClF3N3O2/c10-4-5(14)2(9(11,12)13)1-3-6(4)16-8(18)7(17)15-3/h1H,14H2,(H,15,17)(H,16,18)
InChIKeyXULFMFFBVSZUNU-UHFFFAOYSA-N
XLogP1.47
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 51.47
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'}

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Related Compounds

Acea 1011
CID 127872
5,6-Dichloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10542132
6-Chloro-5-nitro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10542937
5-Amino-7-chloro-6-methyl-1,4-dihydro-quinoxaline-2,3-dione
CID 10561180
5-Chloro-6-nitro-7-trifluoromethyl-1,4-dihydroquinoxaline-2,3-dione
CID 10566875
6-Chloro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10611689
7-Chloro-5-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10611690
5-Chloro-8-nitro-7-trifluoromethyl-1,4-dihydroquinoxaline-2,3-dione
CID 10686343
8-Amino-5-chloro-7-Trifluoromethyl-1,4-dihydroquinoxaline-2,3-dione
CID 10802656
8-chloro-4-hydroxy-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione
CID 10707925
6-Amino-7-chloro-5-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10492969
7-Chloro-6-nitro-5-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10852415

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 10779078) is 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is Nc1c(C(F)(F)F)cc2[nH]c(=O)c(=O)[nH]c2c1Cl.
What is the InChIKey of 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is XULFMFFBVSZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O2/c10-4-5(14)2(9(11,12)13)1-3-6(4)16-8(18)7(17)15-3/h1H,14H2,(H,15,17)(H,16,18).
What are the key properties of 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 279.61 g/mol, XLogP of 1.47, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10779078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).