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

C16H12F3N3O4 — CID 22097091

IUPAC3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)9-7-10-12(8-11(9)21-4-1-2-5-21)22(6-3-13(23)24)15(26)14(25)20-10/h1-2,4-5,7-8H,3,6H2,(H,20,25)(H,23,24)
InChIKeyYRGSHIFWTACIDR-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.97
Rot. Bonds4

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

3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid (PubChem CID 22097091) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid
PubChem CID22097091
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)9-7-10-12(8-11(9)21-4-1-2-5-21)22(6-3-13(23)24)15(26)14(25)20-10/h1-2,4-5,7-8H,3,6H2,(H,20,25)(H,23,24)
InChIKeyYRGSHIFWTACIDR-UHFFFAOYSA-N
XLogP1.97
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.97
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 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid?
The IUPAC name of 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid (CID 22097091) is 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid is O=C(O)CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21.
What is the InChIKey of 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid?
The InChIKey is YRGSHIFWTACIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c17-16(18,19)9-7-10-12(8-11(9)21-4-1-2-5-21)22(6-3-13(23)24)15(26)14(25)20-10/h1-2,4-5,7-8H,3,6H2,(H,20,25)(H,23,24).
What are the key properties of 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid?
3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid has a molecular weight of 367.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 22097091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).