2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

C11H6BrF3N2O4 — CID 19958594

IUPAC2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C11H6BrF3N2O4/c12-5-1-4(11(13,14)15)2-6-8(5)17(3-7(18)19)10(21)9(20)16-6/h1-2H,3H2,(H,16,20)(H,18,19)
InChIKeyRVDYOGVUYVXIDC-UHFFFAOYSA-N
MW367.08 g/mol
LogP1.56
Rot. Bonds2

About 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 19958594) has the molecular formula C11H6BrF3N2O4 and a molecular weight of 367.08 g/mol. Its IUPAC name is 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID19958594
Molecular FormulaC11H6BrF3N2O4
Molecular Weight367.08 g/mol
Exact Mass365.95
IUPAC Name2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C11H6BrF3N2O4/c12-5-1-4(11(13,14)15)2-6-8(5)17(3-7(18)19)10(21)9(20)16-6/h1-2H,3H2,(H,16,20)(H,18,19)
InChIKeyRVDYOGVUYVXIDC-UHFFFAOYSA-N
XLogP1.56
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 51.56
H-Bond Donors ≤ 52
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 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 19958594) is 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)cc(Br)c21.
What is the InChIKey of 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is RVDYOGVUYVXIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O4/c12-5-1-4(11(13,14)15)2-6-8(5)17(3-7(18)19)10(21)9(20)16-6/h1-2H,3H2,(H,16,20)(H,18,19).
What are the key properties of 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 367.08 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-bromo-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 19958594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).