3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

C₁₃H₁₃N₃O — CID 135401350

About 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (PubChem CID 135401350) has the molecular formula C₁₃H₁₃N₃O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
• PubChem CID: 135401350
• Molecular Formula: C₁₃H₁₃N₃O
• Molecular Weight: 227.27 g/mol
• Exact Mass: 227.11
• IUPAC Name: 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
• SMILES: Cc1cccc(C(=O)N/N=C/c2ccc[nH]2)c1
• InChI: InChI=1S/C13H13N3O/c1-10-4-2-5-11(8-10)13(17)16-15-9-12-6-3-7-14-12/h2-9,14H,1H3,(H,16,17)/b15-9+
• InChIKey: CTNHJYTWFQEUQJ-OQLLNIDSSA-N
• XLogP: 2.09
• TPSA: 57.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	227.27
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?

The IUPAC name of 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (CID 135401350) is 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.

What is the SMILES notation for 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?

The canonical SMILES for 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is Cc1cccc(C(=O)N/N=C/c2ccc[nH]2)c1.

What is the InChIKey of 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?

The InChIKey is CTNHJYTWFQEUQJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-4-2-5-11(8-10)13(17)16-15-9-12-6-3-7-14-12/h2-9,14H,1H3,(H,16,17)/b15-9+.

What are the key properties of 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?

3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide has a molecular weight of 227.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 135401350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135401350 — identifiers, structure, computed properties (public domain)

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