2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one

C13H13NO4 — CID 146363149

IUPAC2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one
SMILESO=C1C=CC(O)N1c1ccc(OCC2CO2)cc1
InChIInChI=1S/C13H13NO4/c15-12-5-6-13(16)14(12)9-1-3-10(4-2-9)17-7-11-8-18-11/h1-6,11-12,15H,7-8H2
InChIKeySSLGGMAMFLLRPS-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.69
Rot. Bonds4

About 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one

2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 146363149) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID146363149
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one
SMILESO=C1C=CC(O)N1c1ccc(OCC2CO2)cc1
InChIInChI=1S/C13H13NO4/c15-12-5-6-13(16)14(12)9-1-3-10(4-2-9)17-7-11-8-18-11/h1-6,11-12,15H,7-8H2
InChIKeySSLGGMAMFLLRPS-UHFFFAOYSA-N
XLogP0.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one (CID 146363149) is 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one is O=C1C=CC(O)N1c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is SSLGGMAMFLLRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-5-6-13(16)14(12)9-1-3-10(4-2-9)17-7-11-8-18-11/h1-6,11-12,15H,7-8H2.
What are the key properties of 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one?
2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 247.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 146363149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).