3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C23H15BrN4O6 — CID 5209209

About 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 5209209) has the molecular formula C23H15BrN4O6 and a molecular weight of 523.30 g/mol. Its IUPAC name is 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 5209209
• Molecular Formula: C23H15BrN4O6
• Molecular Weight: 523.30 g/mol
• Exact Mass: 522.02
• IUPAC Name: 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)C(C#N)=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)c1
• InChI: InChI=1S/C23H15BrN4O6/c1-14-3-2-4-17(9-14)26-23(29)16(13-25)10-15-5-7-21(19(24)11-15)34-22-8-6-18(27(30)31)12-20(22)28(32)33/h2-12H,1H3,(H,26,29)
• InChIKey: OBMUJCDOYAAVMN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 148.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.30
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 5209209) is 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)c1.

What is the InChIKey of 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The InChIKey is OBMUJCDOYAAVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O6/c1-14-3-2-4-17(9-14)26-23(29)16(13-25)10-15-5-7-21(19(24)11-15)34-22-8-6-18(27(30)31)12-20(22)28(32)33/h2-12H,1H3,(H,26,29).

What are the key properties of 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 523.30 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 5209209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).