(3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C15H11N3O5 — CID 98130360

About (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98130360) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 98130360
• Molecular Formula: C15H11N3O5
• Molecular Weight: 313.27 g/mol
• Exact Mass: 313.07
• IUPAC Name: (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@@H]2O1
• InChI: InChI=1S/C15H11N3O5/c19-14-12-10-4-5-11(23-10)13(12)15(20)17(14)16-7-8-2-1-3-9(6-8)18(21)22/h1-7,10-13H/b16-7-/t10-,11-,12-,13-/m0/s1
• InChIKey: HFWSERJXEFXYQE-BREMYITKSA-N
• XLogP: 0.87
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.27
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98130360) is (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

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

The canonical SMILES for (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@@H]2O1.

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

The InChIKey is HFWSERJXEFXYQE-BREMYITKSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-14-12-10-4-5-11(23-10)13(12)15(20)17(14)16-7-8-2-1-3-9(6-8)18(21)22/h1-7,10-13H/b16-7-/t10-,11-,12-,13-/m0/s1.

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

(3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 313.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98130360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).