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

C14H16N2O4 — CID 168556799

IUPAC3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(O)c1
InChIInChI=1S/C14H16N2O4/c1-2-9-3-4-10(12(18)7-9)15-11-8-13(19)16(5-6-17)14(11)20/h3-4,7-8,15,17-18H,2,5-6H2,1H3
InChIKeyHNLSCNDEHOCQBL-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.61
Rot. Bonds5

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

3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556799) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556799
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(O)c1
InChIInChI=1S/C14H16N2O4/c1-2-9-3-4-10(12(18)7-9)15-11-8-13(19)16(5-6-17)14(11)20/h3-4,7-8,15,17-18H,2,5-6H2,1H3
InChIKeyHNLSCNDEHOCQBL-UHFFFAOYSA-N
XLogP0.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556799) is 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(O)c1.
What is the InChIKey of 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is HNLSCNDEHOCQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-9-3-4-10(12(18)7-9)15-11-8-13(19)16(5-6-17)14(11)20/h3-4,7-8,15,17-18H,2,5-6H2,1H3.
What are the key properties of 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 276.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).