2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide

C24H22N4O3 — CID 1355351

About 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 1355351) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 1355351
• Molecular Formula: C24H22N4O3
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.17
• IUPAC Name: 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)c1
• InChI: InChI=1S/C24H22N4O3/c1-15-6-5-7-21(10-15)26-24(29)20(14-25)13-19-12-17(3)27(18(19)4)23-9-8-22(28(30)31)11-16(23)2/h5-13H,1-4H3,(H,26,29)
• InChIKey: JMDIDPCYWNXIHT-UHFFFAOYSA-N
• XLogP: 5.16
• 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	414.47
LogP ≤ 5	5.16
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 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide (CID 1355351) is 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)c1.

What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?

The InChIKey is JMDIDPCYWNXIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-6-5-7-21(10-15)26-24(29)20(14-25)13-19-12-17(3)27(18(19)4)23-9-8-22(28(30)31)11-16(23)2/h5-13H,1-4H3,(H,26,29).

What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide?

2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 414.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 1355351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).