(3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C15H12N2O6 — CID 7177048

About (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 7177048) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 7177048
• Molecular Formula: C15H12N2O6
• Molecular Weight: 316.27 g/mol
• Exact Mass: 316.07
• IUPAC Name: (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C=C[C@H]2O1
• InChI: InChI=1S/C15H12N2O6/c18-14-12-10-5-6-11(23-10)13(12)15(19)16(14)22-7-8-1-3-9(4-2-8)17(20)21/h1-6,10-13H,7H2/t10-,11+,12+,13-
• InChIKey: DXDZEWCKZWYYFF-FNFFVJSTSA-N
• XLogP: 0.96
• TPSA: 98.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.27
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 7177048) is (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C=C[C@H]2O1.

What is the InChIKey of (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The InChIKey is DXDZEWCKZWYYFF-FNFFVJSTSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-14-12-10-5-6-11(23-10)13(12)15(19)16(14)22-7-8-1-3-9(4-2-8)17(20)21/h1-6,10-13H,7H2/t10-,11+,12+,13-.

What are the key properties of (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

(3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 316.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,7R,7aR)-2-[(4-nitrophenyl)methoxy]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 7177048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).