3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C₁₇H₁₄N₂O₅ — CID 3847362

About 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3847362) has the molecular formula C₁₇H₁₄N₂O₅ and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
• PubChem CID: 3847362
• Molecular Formula: C₁₇H₁₄N₂O₅
• Molecular Weight: 326.31 g/mol
• Exact Mass: 326.09
• IUPAC Name: 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
• SMILES: O=C(O)CC(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C17H14N2O5/c20-16(21)9-15(11-5-3-6-13(8-11)19(23)24)18-10-12-4-1-2-7-14(12)17(18)22/h1-8,15H,9-10H2,(H,20,21)
• InChIKey: HTIMNPHZLWCSOW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.31
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?

The IUPAC name of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3847362) is 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

What is the SMILES notation for 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?

The canonical SMILES for 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CC(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2C1=O.

What is the InChIKey of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?

The InChIKey is HTIMNPHZLWCSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16(21)9-15(11-5-3-6-13(8-11)19(23)24)18-10-12-4-1-2-7-14(12)17(18)22/h1-8,15H,9-10H2,(H,20,21).

What are the key properties of 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?

3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3847362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3847362 — identifiers, structure, computed properties (public domain)

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