3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H17N3O5 — CID 2858395

IUPAC3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C23H17N3O5/c27-22-19-20(15-8-7-13-18(14-15)26(29)30)25(17-11-5-2-6-12-17)31-21(19)23(28)24(22)16-9-3-1-4-10-16/h1-14,19-21H
InChIKeyFKTXAJQBICUBOF-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.65
Rot. Bonds4

About 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2858395) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2858395
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C23H17N3O5/c27-22-19-20(15-8-7-13-18(14-15)26(29)30)25(17-11-5-2-6-12-17)31-21(19)23(28)24(22)16-9-3-1-4-10-16/h1-14,19-21H
InChIKeyFKTXAJQBICUBOF-UHFFFAOYSA-N
XLogP3.65
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.65
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'}

Analyze 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2858395) is 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1ccccc1.
What is the InChIKey of 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FKTXAJQBICUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-22-19-20(15-8-7-13-18(14-15)26(29)30)25(17-11-5-2-6-12-17)31-21(19)23(28)24(22)16-9-3-1-4-10-16/h1-14,19-21H.
What are the key properties of 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 415.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2858395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).