6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C9H4ClF3N2O3 — CID 19990453

IUPAC6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2c(C(F)(F)F)cc(Cl)cc2n(O)c1=O
InChIInChI=1S/C9H4ClF3N2O3/c10-3-1-4(9(11,12)13)6-5(2-3)15(18)8(17)7(16)14-6/h1-2,18H,(H,14,16)
InChIKeyPLSQRIWCGRUTGR-UHFFFAOYSA-N
MW280.59 g/mol
LogP1.60
Rot. Bonds

About 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione

6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 19990453) has the molecular formula C9H4ClF3N2O3 and a molecular weight of 280.59 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID19990453
Molecular FormulaC9H4ClF3N2O3
Molecular Weight280.59 g/mol
Exact Mass279.99
IUPAC Name6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2c(C(F)(F)F)cc(Cl)cc2n(O)c1=O
InChIInChI=1S/C9H4ClF3N2O3/c10-3-1-4(9(11,12)13)6-5(2-3)15(18)8(17)7(16)14-6/h1-2,18H,(H,14,16)
InChIKeyPLSQRIWCGRUTGR-UHFFFAOYSA-N
XLogP1.60
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.59
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 127872
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CID 10512659
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CID 10611689
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CID 10611690
CID 10611690
CID 44268218
CID 44268218
CID 10823051
CID 10823051
CID 10686343
CID 10686343
CID 10802656
CID 10802656
CID 10707925
CID 10707925
CID 10041014
CID 10041014
CID 10492969
CID 10492969

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 19990453) is 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2c(C(F)(F)F)cc(Cl)cc2n(O)c1=O.
What is the InChIKey of 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is PLSQRIWCGRUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O3/c10-3-1-4(9(11,12)13)6-5(2-3)15(18)8(17)7(16)14-6/h1-2,18H,(H,14,16).
What are the key properties of 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 280.59 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-8-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 19990453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).