ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate

C13H11F3N2O3 — CID 10637919

IUPACethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/Nc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-11(19)6-10-12(20)18-9-5-7(13(14,15)16)3-4-8(9)17-10/h3-6,17H,2H2,1H3,(H,18,20)/b10-6+
InChIKeyWDMRGHAHXHQKLD-UXBLZVDNSA-N
MW300.24 g/mol
LogP2.52
Rot. Bonds2

About ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate

ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate (PubChem CID 10637919) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate
PubChem CID10637919
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/Nc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-11(19)6-10-12(20)18-9-5-7(13(14,15)16)3-4-8(9)17-10/h3-6,17H,2H2,1H3,(H,18,20)/b10-6+
InChIKeyWDMRGHAHXHQKLD-UXBLZVDNSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate (CID 10637919) is ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate is CCOC(=O)/C=C1/Nc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate?
The InChIKey is WDMRGHAHXHQKLD-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-11(19)6-10-12(20)18-9-5-7(13(14,15)16)3-4-8(9)17-10/h3-6,17H,2H2,1H3,(H,18,20)/b10-6+.
What are the key properties of ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate?
ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate has a molecular weight of 300.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-oxo-6-(trifluoromethyl)-1,4-dihydroquinoxalin-2-ylidene]acetate is sourced from PubChem (CID 10637919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).