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

C24H18BrN3O6 — CID 98359853

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

(3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98359853) has the molecular formula C24H18BrN3O6 and a molecular weight of 524.33 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98359853
• Molecular Formula: C24H18BrN3O6
• Molecular Weight: 524.33 g/mol
• Exact Mass: 523.04
• IUPAC Name: (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H18BrN3O6/c1-33-19-7-2-4-14(12-19)21-20-22(34-27(21)17-5-3-6-18(13-17)28(31)32)24(30)26(23(20)29)16-10-8-15(25)9-11-16/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
• InChIKey: XXNYYPINKCEHAO-YPAWHYETSA-N
• XLogP: 4.42
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.33
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98359853) is (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is XXNYYPINKCEHAO-YPAWHYETSA-N. The full InChI is InChI=1S/C24H18BrN3O6/c1-33-19-7-2-4-14(12-19)21-20-22(34-27(21)17-5-3-6-18(13-17)28(31)32)24(30)26(23(20)29)16-10-8-15(25)9-11-16/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1.

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

(3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 524.33 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98359853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).