4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile

C24H16N4O5 — CID 124770537

About 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile

4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile (PubChem CID 124770537) has the molecular formula C24H16N4O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
• PubChem CID: 124770537
• Molecular Formula: C24H16N4O5
• Molecular Weight: 440.42 g/mol
• Exact Mass: 440.11
• IUPAC Name: 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
• SMILES: N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
• InChI: InChI=1S/C24H16N4O5/c25-14-15-6-8-16(9-7-15)21-20-22(33-27(21)18-4-2-1-3-5-18)24(30)26(23(20)29)17-10-12-19(13-11-17)28(31)32/h1-13,20-22H/t20-,21-,22+/m1/s1
• InChIKey: WJEDZALXCNGPBU-VSKRKVRLSA-N
• XLogP: 3.52
• TPSA: 116.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.42
LogP ≤ 5	3.52
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 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile?

The IUPAC name of 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile (CID 124770537) is 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile.

What is the SMILES notation for 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile?

The canonical SMILES for 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile is N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1.

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

The InChIKey is WJEDZALXCNGPBU-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H16N4O5/c25-14-15-6-8-16(9-7-15)21-20-22(33-27(21)18-4-2-1-3-5-18)24(30)26(23(20)29)17-10-12-19(13-11-17)28(31)32/h1-13,20-22H/t20-,21-,22+/m1/s1.

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

4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile has a molecular weight of 440.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile is sourced from PubChem (CID 124770537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).