2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid

C11H9F3N2O3 — CID 82184609

IUPAC2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)5-1-2-6-7(3-5)15-8(4-9(17)18)10(19)16-6/h1-3,8,15H,4H2,(H,16,19)(H,17,18)
InChIKeyMJYMVKQBVXEOAL-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.91
Rot. Bonds2

About 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid

2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid (PubChem CID 82184609) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid
PubChem CID82184609
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)5-1-2-6-7(3-5)15-8(4-9(17)18)10(19)16-6/h1-3,8,15H,4H2,(H,16,19)(H,17,18)
InChIKeyMJYMVKQBVXEOAL-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid (CID 82184609) is 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid is O=C(O)CC1Nc2cc(C(F)(F)F)ccc2NC1=O.
What is the InChIKey of 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid?
The InChIKey is MJYMVKQBVXEOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)5-1-2-6-7(3-5)15-8(4-9(17)18)10(19)16-6/h1-3,8,15H,4H2,(H,16,19)(H,17,18).
What are the key properties of 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid?
2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid has a molecular weight of 274.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid is sourced from PubChem (CID 82184609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).