N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C₁₈H₁₅N₃O₅ — CID 1115307

About N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1115307) has the molecular formula C₁₈H₁₅N₃O₅ and a molecular weight of 353.33 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
• PubChem CID: 1115307
• Molecular Formula: C₁₈H₁₅N₃O₅
• Molecular Weight: 353.33 g/mol
• Exact Mass: 353.10
• IUPAC Name: N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
• InChI: InChI=1S/C18H15N3O5/c1-11-4-2-5-12(10-11)19-15(22)8-9-20-17(23)13-6-3-7-14(21(25)26)16(13)18(20)24/h2-7,10H,8-9H2,1H3,(H,19,22)
• InChIKey: XBNUCSFWFSWJLX-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.33
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

The IUPAC name of N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 1115307) is N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

What is the SMILES notation for N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

The canonical SMILES for N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.

What is the InChIKey of N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

The InChIKey is XBNUCSFWFSWJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-4-2-5-12(10-11)19-15(22)8-9-20-17(23)13-6-3-7-14(21(25)26)16(13)18(20)24/h2-7,10H,8-9H2,1H3,(H,19,22).

What are the key properties of N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 353.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1115307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1115307 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.