(3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H13N3O5 — CID 98454445

About (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98454445) has the molecular formula C21H13N3O5 and a molecular weight of 387.35 g/mol. Its IUPAC name is (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98454445
• Molecular Formula: C21H13N3O5
• Molecular Weight: 387.35 g/mol
• Exact Mass: 387.09
• IUPAC Name: (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@H]2C(=O)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C21H13N3O5/c25-20-17-18(14-6-3-7-16(11-14)24(27)28)22-29-19(17)21(26)23(20)15-9-8-12-4-1-2-5-13(12)10-15/h1-11,17,19H/t17-,19+/m0/s1
• InChIKey: PYDDQXICUXKDFK-PKOBYXMFSA-N
• XLogP: 3.04
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.35
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98454445) is (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@H]2C(=O)N1c1ccc2ccccc2c1.

What is the InChIKey of (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is PYDDQXICUXKDFK-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H13N3O5/c25-20-17-18(14-6-3-7-16(11-14)24(27)28)22-29-19(17)21(26)23(20)15-9-8-12-4-1-2-5-13(12)10-15/h1-11,17,19H/t17-,19+/m0/s1.

What are the key properties of (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 387.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-naphthalen-2-yl-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98454445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).