(3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H19N3O5 — CID 51576538

About (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51576538) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51576538
• Molecular Formula: C27H19N3O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.13
• IUPAC Name: (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1cccc2ccccc12
• InChI: InChI=1S/C27H19N3O5/c31-26-23-24(20-14-6-7-15-22(20)30(33)34)29(18-11-2-1-3-12-18)35-25(23)27(32)28(26)21-16-8-10-17-9-4-5-13-19(17)21/h1-16,23-25H/t23-,24+,25-/m1/s1
• InChIKey: XGFJOELKMOGKSN-DSNGMDLFSA-N
• XLogP: 4.80
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	4.80
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 (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51576538) is (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1cccc2ccccc12.

What is the InChIKey of (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is XGFJOELKMOGKSN-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H19N3O5/c31-26-23-24(20-14-6-7-15-22(20)30(33)34)29(18-11-2-1-3-12-18)35-25(23)27(32)28(26)21-16-8-10-17-9-4-5-13-19(17)21/h1-16,23-25H/t23-,24+,25-/m1/s1.

What are the key properties of (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 465.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51576538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).