1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate

C10H11F3N2O4 — CID 90457005

IUPAC1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=CC(=O)N1CC1C[NH2+]C1
InChIInChI=1S/C8H10N2O2.C2HF3O2/c11-7-1-2-8(12)10(7)5-6-3-9-4-6;3-2(4,5)1(6)7/h1-2,6,9H,3-5H2;(H,6,7)
InChIKeyZYJTXRKOGFSXGL-UHFFFAOYSA-N
MW280.20 g/mol
LogP-2.60
Rot. Bonds2

About 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate

1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate (PubChem CID 90457005) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate
PubChem CID90457005
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C=CC(=O)N1CC1C[NH2+]C1
InChIInChI=1S/C8H10N2O2.C2HF3O2/c11-7-1-2-8(12)10(7)5-6-3-9-4-6;3-2(4,5)1(6)7/h1-2,6,9H,3-5H2;(H,6,7)
InChIKeyZYJTXRKOGFSXGL-UHFFFAOYSA-N
XLogP-2.60
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate?
The IUPAC name of 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate (CID 90457005) is 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1C=CC(=O)N1CC1C[NH2+]C1.
What is the InChIKey of 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate?
The InChIKey is ZYJTXRKOGFSXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.C2HF3O2/c11-7-1-2-8(12)10(7)5-6-3-9-4-6;3-2(4,5)1(6)7/h1-2,6,9H,3-5H2;(H,6,7).
What are the key properties of 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate?
1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate has a molecular weight of 280.20 g/mol, XLogP of -2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-ium-3-ylmethyl)pyrrole-2,5-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 90457005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).