ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

C12H9F3N2O3 — CID 10062508

IUPACethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C12H9F3N2O3/c1-2-20-11(19)9-10(18)17-7-4-3-6(12(13,14)15)5-8(7)16-9/h3-5H,2H2,1H3,(H,17,18)
InChIKeyKHNQBESBGJEVLZ-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.12
Rot. Bonds2

About ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (PubChem CID 10062508) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
PubChem CID10062508
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Nameethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C12H9F3N2O3/c1-2-20-11(19)9-10(18)17-7-4-3-6(12(13,14)15)5-8(7)16-9/h3-5H,2H2,1H3,(H,17,18)
InChIKeyKHNQBESBGJEVLZ-UHFFFAOYSA-N
XLogP2.12
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369213
ethyl 6-methyl-3-oxo-4H-quinoxaline-2-carboxylate;ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 123754273
N-(benzenesulfonyl)-3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxamide
CID 67909877
ethyl 3-(4-cyanophenyl)-7-(trifluoromethyl)quinoxaline-2-carboxylate
CID 100955441
ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369157
ethyl 3-oxo-4H-furo[2,3-b]pyrazine-2-carboxylate
CID 69219546
ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369189
ethyl 4-chloro-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-3-carboxylate
CID 54209491
ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 162548160
ethyl 7-oxo-8H-pteridine-6-carboxylate
CID 125448912
ethyl 7-methoxy-8-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 23463841

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (CID 10062508) is ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The InChIKey is KHNQBESBGJEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-2-20-11(19)9-10(18)17-7-4-3-6(12(13,14)15)5-8(7)16-9/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 10062508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).