(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H12N2O5 — CID 98367211

About (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98367211) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 98367211
• Molecular Formula: C16H12N2O5
• Molecular Weight: 312.28 g/mol
• Exact Mass: 312.07
• IUPAC Name: (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)[C@@H]1C=C[C@@H]2O1
• InChI: InChI=1S/C16H12N2O5/c19-15-13-10-3-4-11(23-10)14(13)16(20)18(15)17-6-8-1-2-9-12(5-8)22-7-21-9/h1-6,10-11,13-14H,7H2/b17-6+/t10-,11-,13-,14-/m0/s1
• InChIKey: SQWBCPZOMLACLW-ZHOVTGQASA-N
• XLogP: 0.69
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.28
LogP ≤ 5	0.69
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98367211) is (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)[C@@H]1C=C[C@@H]2O1.

What is the InChIKey of (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The InChIKey is SQWBCPZOMLACLW-ZHOVTGQASA-N. The full InChI is InChI=1S/C16H12N2O5/c19-15-13-10-3-4-11(23-10)14(13)16(20)18(15)17-6-8-1-2-9-12(5-8)22-7-21-9/h1-6,10-11,13-14H,7H2/b17-6+/t10-,11-,13-,14-/m0/s1.

What are the key properties of (3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 312.28 g/mol, XLogP of 0.69, 2 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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98367211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).