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

C15H10F3N3O4 — CID 22097211

IUPACmethyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H10F3N3O4/c1-25-14(24)10-3-2-4-21(10)11-6-9-8(5-7(11)15(16,17)18)19-12(22)13(23)20-9/h2-6H,1H3,(H,19,22)(H,20,23)
InChIKeyGMONASUDUSDTLN-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.81
Rot. Bonds2

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

methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate (PubChem CID 22097211) has the molecular formula C15H10F3N3O4 and a molecular weight of 353.26 g/mol. Its IUPAC name is methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate
PubChem CID22097211
Molecular FormulaC15H10F3N3O4
Molecular Weight353.26 g/mol
Exact Mass353.06
IUPAC Namemethyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H10F3N3O4/c1-25-14(24)10-3-2-4-21(10)11-6-9-8(5-7(11)15(16,17)18)19-12(22)13(23)20-9/h2-6H,1H3,(H,19,22)(H,20,23)
InChIKeyGMONASUDUSDTLN-UHFFFAOYSA-N
XLogP1.81
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.81
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 methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate (CID 22097211) is methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate?
The InChIKey is GMONASUDUSDTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O4/c1-25-14(24)10-3-2-4-21(10)11-6-9-8(5-7(11)15(16,17)18)19-12(22)13(23)20-9/h2-6H,1H3,(H,19,22)(H,20,23).
What are the key properties of methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate?
methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate has a molecular weight of 353.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2,3-dioxo-7-(trifluoromethyl)-1,4-dihydroquinoxalin-6-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 22097211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).