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

C17H11N3O5 — CID 3768656

IUPAC3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3ccc([N+](=O)[O-])cc3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H11N3O5/c21-16-13-14(10-6-8-12(9-7-10)20(23)24)18-25-15(13)17(22)19(16)11-4-2-1-3-5-11/h1-9,13,15H
InChIKeyLCCZFLWFZTYNPY-UHFFFAOYSA-N
MW337.29 g/mol
LogP1.89
Rot. Bonds3

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

3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3768656) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID3768656
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON=C(c3ccc([N+](=O)[O-])cc3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C17H11N3O5/c21-16-13-14(10-6-8-12(9-7-10)20(23)24)18-25-15(13)17(22)19(16)11-4-2-1-3-5-11/h1-9,13,15H
InChIKeyLCCZFLWFZTYNPY-UHFFFAOYSA-N
XLogP1.89
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3768656) is 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON=C(c3ccc([N+](=O)[O-])cc3)C2C(=O)N1c1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is LCCZFLWFZTYNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5/c21-16-13-14(10-6-8-12(9-7-10)20(23)24)18-25-15(13)17(22)19(16)11-4-2-1-3-5-11/h1-9,13,15H.
What are the key properties of 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 337.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3768656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).