(3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C14H9BrN2O5 — CID 98068081

About (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98068081) has the molecular formula C14H9BrN2O5 and a molecular weight of 365.14 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 98068081
• Molecular Formula: C14H9BrN2O5
• Molecular Weight: 365.14 g/mol
• Exact Mass: 363.97
• IUPAC Name: (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1C=C[C@@H]2O1
• InChI: InChI=1S/C14H9BrN2O5/c15-6-1-2-7(8(5-6)17(20)21)16-13(18)11-9-3-4-10(22-9)12(11)14(16)19/h1-5,9-12H/t9-,10-,11-,12-/m0/s1
• InChIKey: CXWYULPZGNRRIJ-BJDJZHNGSA-N
• XLogP: 1.80
• TPSA: 89.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.14
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98068081) is (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1C=C[C@@H]2O1.

What is the InChIKey of (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The InChIKey is CXWYULPZGNRRIJ-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H9BrN2O5/c15-6-1-2-7(8(5-6)17(20)21)16-13(18)11-9-3-4-10(22-9)12(11)14(16)19/h1-5,9-12H/t9-,10-,11-,12-/m0/s1.

What are the key properties of (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

(3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 365.14 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98068081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).