1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione

C13H11NO3 — CID 122459540

IUPAC1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1(c2ccccc2)CO1
InChIInChI=1S/C13H11NO3/c15-11-6-7-12(16)14(11)8-13(9-17-13)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyIVJOFRBQYXTSOO-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.84
Rot. Bonds3

About 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione

1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione (PubChem CID 122459540) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione
PubChem CID122459540
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1(c2ccccc2)CO1
InChIInChI=1S/C13H11NO3/c15-11-6-7-12(16)14(11)8-13(9-17-13)10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyIVJOFRBQYXTSOO-UHFFFAOYSA-N
XLogP0.84
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione (CID 122459540) is 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CC1(c2ccccc2)CO1.
What is the InChIKey of 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione?
The InChIKey is IVJOFRBQYXTSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-11-6-7-12(16)14(11)8-13(9-17-13)10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione?
1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione has a molecular weight of 229.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 122459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).