(1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C26H15IN2O7 — CID 98169711

About (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98169711) has the molecular formula C26H15IN2O7 and a molecular weight of 594.32 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 98169711
• Molecular Formula: C26H15IN2O7
• Molecular Weight: 594.32 g/mol
• Exact Mass: 593.99
• IUPAC Name: (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2cccc(I)c2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C26H15IN2O7/c27-14-5-3-4-13(12-14)21-19-20(26(36-21)22(30)17-6-1-2-7-18(17)23(26)31)25(33)28(24(19)32)15-8-10-16(11-9-15)29(34)35/h1-12,19-21H/t19-,20-,21-/m0/s1
• InChIKey: HUMWITYZDYGYGP-ACRUOGEOSA-N
• XLogP: 3.89
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.32
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98169711) is (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2cccc(I)c2)C(=O)c2ccccc2C1=O.

What is the InChIKey of (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is HUMWITYZDYGYGP-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H15IN2O7/c27-14-5-3-4-13(12-14)21-19-20(26(36-21)22(30)17-6-1-2-7-18(17)23(26)31)25(33)28(24(19)32)15-8-10-16(11-9-15)29(34)35/h1-12,19-21H/t19-,20-,21-/m0/s1.

What are the key properties of (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 594.32 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aS)-1-(3-iodophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98169711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).