1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione

C15H13F3N2O3 — CID 3620983

IUPAC1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione
SMILESC#CCn1c(=O)c(=O)n(CCOC)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H13F3N2O3/c1-3-6-19-12-9-10(15(16,17)18)4-5-11(12)20(7-8-23-2)14(22)13(19)21/h1,4-5,9H,6-8H2,2H3
InChIKeyBYGGQNFIOHEHMK-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.46
Rot. Bonds4

About 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione

1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione (PubChem CID 3620983) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione
PubChem CID3620983
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione
SMILESC#CCn1c(=O)c(=O)n(CCOC)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H13F3N2O3/c1-3-6-19-12-9-10(15(16,17)18)4-5-11(12)20(7-8-23-2)14(22)13(19)21/h1,4-5,9H,6-8H2,2H3
InChIKeyBYGGQNFIOHEHMK-UHFFFAOYSA-N
XLogP1.46
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione?
The IUPAC name of 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione (CID 3620983) is 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione?
The canonical SMILES for 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione is C#CCn1c(=O)c(=O)n(CCOC)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione?
The InChIKey is BYGGQNFIOHEHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-3-6-19-12-9-10(15(16,17)18)4-5-11(12)20(7-8-23-2)14(22)13(19)21/h1,4-5,9H,6-8H2,2H3.
What are the key properties of 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione?
1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione has a molecular weight of 326.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione is sourced from PubChem (CID 3620983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).