(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C31H25ClN2O5 — CID 98156746

About (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98156746) has the molecular formula C31H25ClN2O5 and a molecular weight of 541.00 g/mol. Its IUPAC name is (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98156746
• Molecular Formula: C31H25ClN2O5
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.15
• IUPAC Name: (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)(C)C(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C31H25ClN2O5/c1-30(2,3)29(37)26-25(18-7-6-8-20(16-18)34(38)39)31(27(35)21-9-4-5-10-22(21)28(31)36)24-14-11-17-15-19(32)12-13-23(17)33(24)26/h4-16,24-26H,1-3H3/t24-,25+,26-/m1/s1
• InChIKey: ZSGISSXRUKFRKG-UODIDJSMSA-N
• XLogP: 6.30
• TPSA: 97.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98156746) is (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)(C)C(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Cl)ccc3N12.

What is the InChIKey of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is ZSGISSXRUKFRKG-UODIDJSMSA-N. The full InChI is InChI=1S/C31H25ClN2O5/c1-30(2,3)29(37)26-25(18-7-6-8-20(16-18)34(38)39)31(27(35)21-9-4-5-10-22(21)28(31)36)24-14-11-17-15-19(32)12-13-23(17)33(24)26/h4-16,24-26H,1-3H3/t24-,25+,26-/m1/s1.

What are the key properties of (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 541.00 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98156746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).