(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide

C24H16Br2N4O6 — CID 126087190

About (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126087190) has the molecular formula C24H16Br2N4O6 and a molecular weight of 616.22 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
• PubChem CID: 126087190
• Molecular Formula: C24H16Br2N4O6
• Molecular Weight: 616.22 g/mol
• Exact Mass: 613.94
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)c1C
• InChI: InChI=1S/C24H16Br2N4O6/c1-13-4-3-5-20(14(13)2)28-24(31)16(12-27)8-15-9-18(25)23(19(26)10-15)36-22-7-6-17(29(32)33)11-21(22)30(34)35/h3-11H,1-2H3,(H,28,31)/b16-8+
• InChIKey: NVNJJARIVRQNPO-LZYBPNLTSA-N
• XLogP: 6.98
• TPSA: 148.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.22
LogP ≤ 5	6.98
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 (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126087190) is (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)c1C.

What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?

The InChIKey is NVNJJARIVRQNPO-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H16Br2N4O6/c1-13-4-3-5-20(14(13)2)28-24(31)16(12-27)8-15-9-18(25)23(19(26)10-15)36-22-7-6-17(29(32)33)11-21(22)30(34)35/h3-11H,1-2H3,(H,28,31)/b16-8+.

What are the key properties of (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?

(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 616.22 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126087190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).