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

C13H10N2O4 — CID 3691619

IUPAC3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NOC2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C13H10N2O4/c1-7(16)10-9-11(19-14-10)13(18)15(12(9)17)8-5-3-2-4-6-8/h2-6,9,11H,1H3
InChIKeyBQNHIUFRNDICQV-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.52
Rot. Bonds2

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

3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3691619) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3691619
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NOC2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C13H10N2O4/c1-7(16)10-9-11(19-14-10)13(18)15(12(9)17)8-5-3-2-4-6-8/h2-6,9,11H,1H3
InChIKeyBQNHIUFRNDICQV-UHFFFAOYSA-N
XLogP0.52
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.52
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-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3691619) is 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=O)C1=NOC2C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is BQNHIUFRNDICQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-7(16)10-9-11(19-14-10)13(18)15(12(9)17)8-5-3-2-4-6-8/h2-6,9,11H,1H3.
What are the key properties of 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 258.23 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3691619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).