2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide

C26H21BrN4O3 — CID 17245347

About 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide

2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 17245347) has the molecular formula C26H21BrN4O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
• PubChem CID: 17245347
• Molecular Formula: C26H21BrN4O3
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
• SMILES: Cc1cc(/C=N/NC(=O)c2ccccc2Br)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H21BrN4O3/c1-17-15-21(16-28-29-26(32)24-5-3-4-6-25(24)27)18(2)30(17)22-11-7-19(8-12-22)20-9-13-23(14-10-20)31(33)34/h3-16H,1-2H3,(H,29,32)/b28-16+
• InChIKey: POKQTHCDGNQSLY-LQKURTRISA-N
• XLogP: 6.20
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?

The IUPAC name of 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide (CID 17245347) is 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N/NC(=O)c2ccccc2Br)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?

The InChIKey is POKQTHCDGNQSLY-LQKURTRISA-N. The full InChI is InChI=1S/C26H21BrN4O3/c1-17-15-21(16-28-29-26(32)24-5-3-4-6-25(24)27)18(2)30(17)22-11-7-19(8-12-22)20-9-13-23(14-10-20)31(33)34/h3-16H,1-2H3,(H,29,32)/b28-16+.

What are the key properties of 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide?

2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 517.38 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 17245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).