3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H17ClN4O5 — CID 3742939

About 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 3742939) has the molecular formula C26H17ClN4O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 3742939
• Molecular Formula: C26H17ClN4O5
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.09
• IUPAC Name: 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1C2ON(c3ccccc3)C(c3cc4ccccc4nc3Cl)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H17ClN4O5/c27-24-19(14-15-6-4-5-9-20(15)28-24)22-21-23(36-30(22)17-7-2-1-3-8-17)26(33)29(25(21)32)16-10-12-18(13-11-16)31(34)35/h1-14,21-23H
• InChIKey: KARGIIANLDRNMK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 3742939) is 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3cc4ccccc4nc3Cl)C2C(=O)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is KARGIIANLDRNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O5/c27-24-19(14-15-6-4-5-9-20(15)28-24)22-21-23(36-30(22)17-7-2-1-3-8-17)26(33)29(25(21)32)16-10-12-18(13-11-16)31(34)35/h1-14,21-23H.

What are the key properties of 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 500.90 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloroquinolin-3-yl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 3742939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).