N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide

C21H17Cl3N4O2 — CID 94836878

About N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide

N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (PubChem CID 94836878) has the molecular formula C21H17Cl3N4O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
• PubChem CID: 94836878
• Molecular Formula: C21H17Cl3N4O2
• Molecular Weight: 463.75 g/mol
• Exact Mass: 462.04
• IUPAC Name: N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
• SMILES: Cc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)c(C)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C21H17Cl3N4O2/c1-12-9-14(13(2)28(12)19-10-15(22)7-8-17(19)24)11-25-27-21(30)20(29)26-18-6-4-3-5-16(18)23/h3-11H,1-2H3,(H,26,29)(H,27,30)/b25-11-
• InChIKey: JNXCXCVCEFQSQF-GATIEOLUSA-N
• XLogP: 5.14
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?

The IUPAC name of N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (CID 94836878) is N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.

What is the SMILES notation for N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?

The canonical SMILES for N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Cl)c(C)n1-c1cc(Cl)ccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?

The InChIKey is JNXCXCVCEFQSQF-GATIEOLUSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2/c1-12-9-14(13(2)28(12)19-10-15(22)7-8-17(19)24)11-25-27-21(30)20(29)26-18-6-4-3-5-16(18)23/h3-11H,1-2H3,(H,26,29)(H,27,30)/b25-11-.

What are the key properties of N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?

N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 463.75 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-N'-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 94836878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).