1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid

C14H8F3N3O4 — CID 22097186

IUPAC1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C14H8F3N3O4/c15-14(16,17)6-4-7-8(19-12(22)11(21)18-7)5-10(6)20-3-1-2-9(20)13(23)24/h1-5H,(H,18,21)(H,19,22)(H,23,24)
InChIKeyYGFYXARNVHSRQY-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.72
Rot. Bonds2

About 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid

1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid (PubChem CID 22097186) has the molecular formula C14H8F3N3O4 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid
PubChem CID22097186
Molecular FormulaC14H8F3N3O4
Molecular Weight339.23 g/mol
Exact Mass339.05
IUPAC Name1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C14H8F3N3O4/c15-14(16,17)6-4-7-8(19-12(22)11(21)18-7)5-10(6)20-3-1-2-9(20)13(23)24/h1-5H,(H,18,21)(H,19,22)(H,23,24)
InChIKeyYGFYXARNVHSRQY-UHFFFAOYSA-N
XLogP1.72
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid (CID 22097186) is 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid?
The InChIKey is YGFYXARNVHSRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4/c15-14(16,17)6-4-7-8(19-12(22)11(21)18-7)5-10(6)20-3-1-2-9(20)13(23)24/h1-5H,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid?
1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid has a molecular weight of 339.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 22097186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).