3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C12H11FN2O4 — CID 168556457

IUPAC3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(O)cc2F)C(=O)N1CCO
InChIInChI=1S/C12H11FN2O4/c13-8-5-7(17)1-2-9(8)14-10-6-11(18)15(3-4-16)12(10)19/h1-2,5-6,14,16-17H,3-4H2
InChIKeyYNSPRVNCBBQPLH-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.19
Rot. Bonds4

About 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556457) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556457
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(O)cc2F)C(=O)N1CCO
InChIInChI=1S/C12H11FN2O4/c13-8-5-7(17)1-2-9(8)14-10-6-11(18)15(3-4-16)12(10)19/h1-2,5-6,14,16-17H,3-4H2
InChIKeyYNSPRVNCBBQPLH-UHFFFAOYSA-N
XLogP0.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556457) is 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(O)cc2F)C(=O)N1CCO.
What is the InChIKey of 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is YNSPRVNCBBQPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c13-8-5-7(17)1-2-9(8)14-10-6-11(18)15(3-4-16)12(10)19/h1-2,5-6,14,16-17H,3-4H2.
What are the key properties of 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 266.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).