2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

C15H10F3N3O4 — CID 10247474

IUPAC2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)8-5-9-11(6-10(8)20-3-1-2-4-20)21(7-12(22)23)14(25)13(24)19-9/h1-6H,7H2,(H,19,24)(H,22,23)
InChIKeyMMCVENIYCFWXTF-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.58
Rot. Bonds3

About 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 10247474) has the molecular formula C15H10F3N3O4 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID10247474
Molecular FormulaC15H10F3N3O4
Molecular Weight353.26 g/mol
Exact Mass353.06
IUPAC Name2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)8-5-9-11(6-10(8)20-3-1-2-4-20)21(7-12(22)23)14(25)13(24)19-9/h1-6H,7H2,(H,19,24)(H,22,23)
InChIKeyMMCVENIYCFWXTF-UHFFFAOYSA-N
XLogP1.58
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 10247474) is 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21.
What is the InChIKey of 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is MMCVENIYCFWXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O4/c16-15(17,18)8-5-9-11(6-10(8)20-3-1-2-4-20)21(7-12(22)23)14(25)13(24)19-9/h1-6H,7H2,(H,19,24)(H,22,23).
What are the key properties of 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 353.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 10247474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).