1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C9H11F3N2O4 — CID 57383513

IUPAC1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7)
InChIKeyKXQYFSRZPNLIDW-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.11
Rot. Bonds3

About 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 57383513) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID57383513
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7)
InChIKeyKXQYFSRZPNLIDW-UHFFFAOYSA-N
XLogP-0.11
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
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-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 57383513) is 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is NCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is KXQYFSRZPNLIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7).
What are the key properties of 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 268.19 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57383513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).