1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione

C16H14N2O4 — CID 168557850

IUPAC1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc3c(O)cccc23)C(=O)N1CCO
InChIInChI=1S/C16H14N2O4/c19-8-7-18-15(21)9-13(16(18)22)17-12-5-1-4-11-10(12)3-2-6-14(11)20/h1-6,9,17,19-20H,7-8H2
InChIKeyXJTSIPVABKSTGJ-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.20
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione (PubChem CID 168557850) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
PubChem CID168557850
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc3c(O)cccc23)C(=O)N1CCO
InChIInChI=1S/C16H14N2O4/c19-8-7-18-15(21)9-13(16(18)22)17-12-5-1-4-11-10(12)3-2-6-14(11)20/h1-6,9,17,19-20H,7-8H2
InChIKeyXJTSIPVABKSTGJ-UHFFFAOYSA-N
XLogP1.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.20
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 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione (CID 168557850) is 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione is O=C1C=C(Nc2cccc3c(O)cccc23)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione?
The InChIKey is XJTSIPVABKSTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-8-7-18-15(21)9-13(16(18)22)17-12-5-1-4-11-10(12)3-2-6-14(11)20/h1-6,9,17,19-20H,7-8H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione has a molecular weight of 298.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 168557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).