(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C21H10Br2N4O7 — CID 126099083

About (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126099083) has the molecular formula C21H10Br2N4O7 and a molecular weight of 590.14 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126099083
• Molecular Formula: C21H10Br2N4O7
• Molecular Weight: 590.14 g/mol
• Exact Mass: 587.89
• IUPAC Name: (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Br)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H10Br2N4O7/c22-15-8-13(7-14(11-24)12-1-3-16(4-2-12)25(28)29)21(18(23)9-15)34-20-6-5-17(26(30)31)10-19(20)27(32)33/h1-10H/b14-7+
• InChIKey: WJAIEXZFWLVDRW-VGOFMYFVSA-N
• XLogP: 6.79
• TPSA: 162.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.14
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126099083) is (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The InChIKey is WJAIEXZFWLVDRW-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H10Br2N4O7/c22-15-8-13(7-14(11-24)12-1-3-16(4-2-12)25(28)29)21(18(23)9-15)34-20-6-5-17(26(30)31)10-19(20)27(32)33/h1-10H/b14-7+.

What are the key properties of (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 590.14 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126099083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).