(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate

C14H9F3N2O4 — CID 101365276

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)13(7-18-13)9-3-1-8(2-4-9)12(22)23-19-10(20)5-6-11(19)21/h1-4,7H,5-6H2
InChIKeyRVRVYSIZAYZQPX-UHFFFAOYSA-N
MW326.23 g/mol
LogP1.75
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate (PubChem CID 101365276) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
PubChem CID101365276
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)13(7-18-13)9-3-1-8(2-4-9)12(22)23-19-10(20)5-6-11(19)21/h1-4,7H,5-6H2
InChIKeyRVRVYSIZAYZQPX-UHFFFAOYSA-N
XLogP1.75
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate (CID 101365276) is (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate is O=C(ON1C(=O)CCC1=O)c1ccc(C2(C(F)(F)F)C=N2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The InChIKey is RVRVYSIZAYZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4/c15-14(16,17)13(7-18-13)9-3-1-8(2-4-9)12(22)23-19-10(20)5-6-11(19)21/h1-4,7H,5-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate has a molecular weight of 326.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate is sourced from PubChem (CID 101365276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).