2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione

C28H15N3O7 — CID 1132321

About 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione

2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione (PubChem CID 1132321) has the molecular formula C28H15N3O7 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
• PubChem CID: 1132321
• Molecular Formula: C28H15N3O7
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.09
• IUPAC Name: 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
• SMILES: O=C1c2ccc(Oc3cccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)c3)cc2C(=O)N1c1ccccc1
• InChI: InChI=1S/C28H15N3O7/c32-25-22-12-10-20(15-24(22)28(35)29(25)16-5-2-1-3-6-16)38-19-8-4-7-17(13-19)30-26(33)21-11-9-18(31(36)37)14-23(21)27(30)34/h1-15H
• InChIKey: MLTVYABHOQKQIQ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 127.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	4.99
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 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione?

The IUPAC name of 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione (CID 1132321) is 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc(Oc3cccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)c3)cc2C(=O)N1c1ccccc1.

What is the InChIKey of 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione?

The InChIKey is MLTVYABHOQKQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3O7/c32-25-22-12-10-20(15-24(22)28(35)29(25)16-5-2-1-3-6-16)38-19-8-4-7-17(13-19)30-26(33)21-11-9-18(31(36)37)14-23(21)27(30)34/h1-15H.

What are the key properties of 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione?

2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione has a molecular weight of 505.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 1132321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).