(3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H13N3O6 — CID 7056072

About (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7056072) has the molecular formula C22H13N3O6 and a molecular weight of 415.36 g/mol. Its IUPAC name is (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7056072
• Molecular Formula: C22H13N3O6
• Molecular Weight: 415.36 g/mol
• Exact Mass: 415.08
• IUPAC Name: (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C(C1=NO[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12)c1cccc2ccccc12
• InChI: InChI=1S/C22H13N3O6/c26-19(16-10-3-6-12-5-1-2-9-15(12)16)18-17-20(31-23-18)22(28)24(21(17)27)13-7-4-8-14(11-13)25(29)30/h1-11,17,20H/t17-,20+/m0/s1
• InChIKey: PRJIOQNROJDCJD-FXAWDEMLSA-N
• XLogP: 2.88
• TPSA: 119.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7056072) is (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NO[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12)c1cccc2ccccc12.

What is the InChIKey of (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is PRJIOQNROJDCJD-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H13N3O6/c26-19(16-10-3-6-12-5-1-2-9-15(12)16)18-17-20(31-23-18)22(28)24(21(17)27)13-7-4-8-14(11-13)25(29)30/h1-11,17,20H/t17-,20+/m0/s1.

What are the key properties of (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 415.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7056072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).