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

C12H9F3N2O4 — CID 139819988

IUPAC3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid
SMILESO=C(O)CCc1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)6-4-8-7(16-10(20)11(21)17-8)3-5(6)1-2-9(18)19/h3-4H,1-2H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyVDWBDSYHJOPJOH-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.25
Rot. Bonds3

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

3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid (PubChem CID 139819988) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid
PubChem CID139819988
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid
SMILESO=C(O)CCc1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)6-4-8-7(16-10(20)11(21)17-8)3-5(6)1-2-9(18)19/h3-4H,1-2H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyVDWBDSYHJOPJOH-UHFFFAOYSA-N
XLogP1.25
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid?
The IUPAC name of 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid (CID 139819988) is 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid?
The canonical SMILES for 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid is O=C(O)CCc1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid?
The InChIKey is VDWBDSYHJOPJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c13-12(14,15)6-4-8-7(16-10(20)11(21)17-8)3-5(6)1-2-9(18)19/h3-4H,1-2H2,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid?
3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid has a molecular weight of 302.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]propanoic acid is sourced from PubChem (CID 139819988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).