(Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide

C22H16BrClN4O3 — CID 75408984

About (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide

(Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 75408984) has the molecular formula C22H16BrClN4O3 and a molecular weight of 499.75 g/mol. Its IUPAC name is (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
• PubChem CID: 75408984
• Molecular Formula: C22H16BrClN4O3
• Molecular Weight: 499.75 g/mol
• Exact Mass: 498.01
• IUPAC Name: (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
• SMILES: Cc1cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c(C)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C22H16BrClN4O3/c1-13-8-15(14(2)27(13)18-5-3-4-17(24)10-18)9-16(12-25)22(29)26-21-7-6-19(28(30)31)11-20(21)23/h3-11H,1-2H3,(H,26,29)/b16-9-
• InChIKey: BDIWNMGUEHCFFM-SXGWCWSVSA-N
• XLogP: 5.96
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.75
LogP ≤ 5	5.96
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide (CID 75408984) is (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c(C)n1-c1cccc(Cl)c1.

What is the InChIKey of (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

The InChIKey is BDIWNMGUEHCFFM-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H16BrClN4O3/c1-13-8-15(14(2)27(13)18-5-3-4-17(24)10-18)9-16(12-25)22(29)26-21-7-6-19(28(30)31)11-20(21)23/h3-11H,1-2H3,(H,26,29)/b16-9-.

What are the key properties of (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?

(Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 499.75 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-bromo-4-nitrophenyl)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 75408984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).