N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide

C₁₇H₁₁N₃O₄ — CID 142452714

About N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide (PubChem CID 142452714) has the molecular formula C₁₇H₁₁N₃O₄ and a molecular weight of 321.29 g/mol. Its IUPAC name is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
• PubChem CID: 142452714
• Molecular Formula: C₁₇H₁₁N₃O₄
• Molecular Weight: 321.29 g/mol
• Exact Mass: 321.07
• IUPAC Name: N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
• SMILES: N#CCN1C(=O)c2ccc(NC(=O)c3cccc(O)c3)cc2C1=O
• InChI: InChI=1S/C17H11N3O4/c18-6-7-20-16(23)13-5-4-11(9-14(13)17(20)24)19-15(22)10-2-1-3-12(21)8-10/h1-5,8-9,21H,7H2,(H,19,22)
• InChIKey: WDAZJFVWUHICPU-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.29
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?

The IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide (CID 142452714) is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide.

What is the SMILES notation for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?

The canonical SMILES for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide is N#CCN1C(=O)c2ccc(NC(=O)c3cccc(O)c3)cc2C1=O.

What is the InChIKey of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?

The InChIKey is WDAZJFVWUHICPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c18-6-7-20-16(23)13-5-4-11(9-14(13)17(20)24)19-15(22)10-2-1-3-12(21)8-10/h1-5,8-9,21H,7H2,(H,19,22).

What are the key properties of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide?

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide has a molecular weight of 321.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide is sourced from PubChem (CID 142452714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142452714 — identifiers, structure, computed properties (public domain)

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