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

C22H11Br2N5O8 — CID 126092281

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

(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126092281) has the molecular formula C22H11Br2N5O8 and a molecular weight of 633.17 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126092281
• Molecular Formula: C22H11Br2N5O8
• Molecular Weight: 633.17 g/mol
• Exact Mass: 630.90
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H11Br2N5O8/c23-17-7-12(6-13(11-25)22(30)26-14-2-1-3-15(9-14)27(31)32)8-18(24)21(17)37-20-5-4-16(28(33)34)10-19(20)29(35)36/h1-10H,(H,26,30)/b13-6+
• InChIKey: TZFYZEOAIYEIIM-AWNIVKPZSA-N
• XLogP: 6.27
• TPSA: 191.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 126092281) is (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C\c1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.

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

The InChIKey is TZFYZEOAIYEIIM-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H11Br2N5O8/c23-17-7-12(6-13(11-25)22(30)26-14-2-1-3-15(9-14)27(31)32)8-18(24)21(17)37-20-5-4-16(28(33)34)10-19(20)29(35)36/h1-10H,(H,26,30)/b13-6+.

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

(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 633.17 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126092281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).