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

C10H7F3N2O3 — CID 139819993

IUPAC6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(CO)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)5-2-7-6(1-4(5)3-16)14-8(17)9(18)15-7/h1-2,16H,3H2,(H,14,17)(H,15,18)
InChIKeyWBZAWIGTSYTFRH-UHFFFAOYSA-N
MW260.17 g/mol
LogP0.73
Rot. Bonds1

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

6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 139819993) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID139819993
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Name6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(CO)c(C(F)(F)F)cc2[nH]c1=O
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)5-2-7-6(1-4(5)3-16)14-8(17)9(18)15-7/h1-2,16H,3H2,(H,14,17)(H,15,18)
InChIKeyWBZAWIGTSYTFRH-UHFFFAOYSA-N
XLogP0.73
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 139819993) is 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(CO)c(C(F)(F)F)cc2[nH]c1=O.
What is the InChIKey of 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is WBZAWIGTSYTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c11-10(12,13)5-2-7-6(1-4(5)3-16)14-8(17)9(18)15-7/h1-2,16H,3H2,(H,14,17)(H,15,18).
What are the key properties of 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione?
6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 260.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 139819993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).