3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H12N2O4 — CID 2753766

IUPAC3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NOC2C(=O)N(c3ccccc3)C(=O)C12)c1ccccc1
InChIInChI=1S/C18H12N2O4/c21-15(11-7-3-1-4-8-11)14-13-16(24-19-14)18(23)20(17(13)22)12-9-5-2-6-10-12/h1-10,13,16H
InChIKeyHAFNOBSOAMEJIW-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.81
Rot. Bonds3

About 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2753766) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2753766
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NOC2C(=O)N(c3ccccc3)C(=O)C12)c1ccccc1
InChIInChI=1S/C18H12N2O4/c21-15(11-7-3-1-4-8-11)14-13-16(24-19-14)18(23)20(17(13)22)12-9-5-2-6-10-12/h1-10,13,16H
InChIKeyHAFNOBSOAMEJIW-UHFFFAOYSA-N
XLogP1.81
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
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-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2753766) is 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NOC2C(=O)N(c3ccccc3)C(=O)C12)c1ccccc1.
What is the InChIKey of 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is HAFNOBSOAMEJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c21-15(11-7-3-1-4-8-11)14-13-16(24-19-14)18(23)20(17(13)22)12-9-5-2-6-10-12/h1-10,13,16H.
What are the key properties of 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 320.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2753766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).