3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C17H12F3N3O4 — CID 4825803

IUPAC3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)12-6-1-2-7-14(12)22-15(24)9-13(16(22)25)21-10-4-3-5-11(8-10)23(26)27/h1-8,13,21H,9H2
InChIKeyKHZAXPKIIONYQC-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.36
Rot. Bonds4

About 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 4825803) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID4825803
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N3O4/c18-17(19,20)12-6-1-2-7-14(12)22-15(24)9-13(16(22)25)21-10-4-3-5-11(8-10)23(26)27/h1-8,13,21H,9H2
InChIKeyKHZAXPKIIONYQC-UHFFFAOYSA-N
XLogP3.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 4825803) is 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1CC(Nc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is KHZAXPKIIONYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c18-17(19,20)12-6-1-2-7-14(12)22-15(24)9-13(16(22)25)21-10-4-3-5-11(8-10)23(26)27/h1-8,13,21H,9H2.
What are the key properties of 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 379.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4825803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).