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

C12H10F2N2O4 — CID 168559977

IUPAC3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(O)c(F)c(F)c2)C(=O)N1CCO
InChIInChI=1S/C12H10F2N2O4/c13-7-3-6(4-9(18)11(7)14)15-8-5-10(19)16(1-2-17)12(8)20/h3-5,15,17-18H,1-2H2
InChIKeyOTJVHEXFHKMPFJ-UHFFFAOYSA-N
MW284.22 g/mol
LogP0.33
Rot. Bonds4

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

3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559977) has the molecular formula C12H10F2N2O4 and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559977
Molecular FormulaC12H10F2N2O4
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(O)c(F)c(F)c2)C(=O)N1CCO
InChIInChI=1S/C12H10F2N2O4/c13-7-3-6(4-9(18)11(7)14)15-8-5-10(19)16(1-2-17)12(8)20/h3-5,15,17-18H,1-2H2
InChIKeyOTJVHEXFHKMPFJ-UHFFFAOYSA-N
XLogP0.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 50.33
H-Bond Donors ≤ 53
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 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559977) is 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(O)c(F)c(F)c2)C(=O)N1CCO.
What is the InChIKey of 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is OTJVHEXFHKMPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4/c13-7-3-6(4-9(18)11(7)14)15-8-5-10(19)16(1-2-17)12(8)20/h3-5,15,17-18H,1-2H2.
What are the key properties of 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 284.22 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).