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

C26H15ClN2O7 — CID 27917864

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

(1S,3aR,6aR)-5-(4-chlorophenyl)-1-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 27917864) has the molecular formula C26H15ClN2O7 and a molecular weight of 502.87 g/mol. Its IUPAC name is (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 27917864
• Molecular Formula: C26H15ClN2O7
• Molecular Weight: 502.87 g/mol
• Exact Mass: 502.06
• IUPAC Name: (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(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](c3ccc([N+](=O)[O-])cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H15ClN2O7/c27-14-7-11-15(12-8-14)28-24(32)19-20(25(28)33)26(22(30)17-3-1-2-4-18(17)23(26)31)36-21(19)13-5-9-16(10-6-13)29(34)35/h1-12,19-21H/t19-,20+,21-/m1/s1
• InChIKey: PEILBUQASSSWGA-QHAWAJNXSA-N
• XLogP: 3.94
• 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	502.87
LogP ≤ 5	3.94
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': '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 (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 27917864) is (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(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 (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(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](c3ccc([N+](=O)[O-])cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is PEILBUQASSSWGA-QHAWAJNXSA-N. The full InChI is InChI=1S/C26H15ClN2O7/c27-14-7-11-15(12-8-14)28-24(32)19-20(25(28)33)26(22(30)17-3-1-2-4-18(17)23(26)31)36-21(19)13-5-9-16(10-6-13)29(34)35/h1-12,19-21H/t19-,20+,21-/m1/s1.

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

(1S,3aR,6aR)-5-(4-chlorophenyl)-1-(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 502.87 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aR)-5-(4-chlorophenyl)-1-(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 27917864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).