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

C24H17BrN4O9 — CID 99999056

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

(3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 99999056) has the molecular formula C24H17BrN4O9 and a molecular weight of 585.32 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 99999056
• Molecular Formula: C24H17BrN4O9
• Molecular Weight: 585.32 g/mol
• Exact Mass: 584.02
• IUPAC Name: (3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O
• InChI: InChI=1S/C24H17BrN4O9/c1-37-18-10-12(9-17(25)21(18)30)20-19-22(38-27(20)15-3-2-4-16(11-15)29(35)36)24(32)26(23(19)31)13-5-7-14(8-6-13)28(33)34/h2-11,19-20,22,30H,1H3/t19-,20+,22-/m1/s1
• InChIKey: PMOFEUADORFXTM-RZUBCFFCSA-N
• XLogP: 4.03
• TPSA: 165.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.32
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 99999056) is (3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O.

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

The InChIKey is PMOFEUADORFXTM-RZUBCFFCSA-N. The full InChI is InChI=1S/C24H17BrN4O9/c1-37-18-10-12(9-17(25)21(18)30)20-19-22(38-27(20)15-3-2-4-16(11-15)29(35)36)24(32)26(23(19)31)13-5-7-14(8-6-13)28(33)34/h2-11,19-20,22,30H,1H3/t19-,20+,22-/m1/s1.

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

(3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 585.32 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 99999056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).