2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide

C19H15Br2N3O4 — CID 3286378

About 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide

2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (PubChem CID 3286378) has the molecular formula C19H15Br2N3O4 and a molecular weight of 509.15 g/mol. Its IUPAC name is 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
• PubChem CID: 3286378
• Molecular Formula: C19H15Br2N3O4
• Molecular Weight: 509.15 g/mol
• Exact Mass: 506.94
• IUPAC Name: 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
• SMILES: CCOc1c(Br)cc(Br)cc1C=C(C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C19H15Br2N3O4/c1-3-28-18-12(8-14(20)9-16(18)21)7-13(10-22)19(25)23-17-5-4-15(24(26)27)6-11(17)2/h4-9H,3H2,1-2H3,(H,23,25)
• InChIKey: PRIGRFNLVWYWIB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.15
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (CID 3286378) is 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is CCOc1c(Br)cc(Br)cc1C=C(C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1C.

What is the InChIKey of 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?

The InChIKey is PRIGRFNLVWYWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O4/c1-3-28-18-12(8-14(20)9-16(18)21)7-13(10-22)19(25)23-17-5-4-15(24(26)27)6-11(17)2/h4-9H,3H2,1-2H3,(H,23,25).

What are the key properties of 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?

2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide has a molecular weight of 509.15 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3286378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).