(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H15ClN4O7 — CID 99977926

About (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 99977926) has the molecular formula C23H15ClN4O7 and a molecular weight of 494.85 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 99977926
• Molecular Formula: C23H15ClN4O7
• Molecular Weight: 494.85 g/mol
• Exact Mass: 494.06
• IUPAC Name: (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H15ClN4O7/c24-18-11-10-16(28(33)34)12-17(18)20-19-21(35-26(20)14-4-2-1-3-5-14)23(30)25(22(19)29)13-6-8-15(9-7-13)27(31)32/h1-12,19-21H/t19-,20-,21+/m1/s1
• InChIKey: BZSCIBJFJDDIMP-NJYVYQBISA-N
• XLogP: 4.21
• TPSA: 136.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.85
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 99977926) is (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-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 (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BZSCIBJFJDDIMP-NJYVYQBISA-N. The full InChI is InChI=1S/C23H15ClN4O7/c24-18-11-10-16(28(33)34)12-17(18)20-19-21(35-26(20)14-4-2-1-3-5-14)23(30)25(22(19)29)13-6-8-15(9-7-13)27(31)32/h1-12,19-21H/t19-,20-,21+/m1/s1.

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

(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 494.85 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 99977926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).