(Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H16Br2N4O3 — CID 126376857

About (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126376857) has the molecular formula C24H16Br2N4O3 and a molecular weight of 568.23 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126376857
• Molecular Formula: C24H16Br2N4O3
• Molecular Weight: 568.23 g/mol
• Exact Mass: 565.96
• IUPAC Name: (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3cc(Br)c(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)[nH]c2c1
• InChI: InChI=1S/C24H16Br2N4O3/c1-14-2-7-21-22(8-14)29-24(28-21)17(12-27)9-16-10-19(25)23(20(26)11-16)33-13-15-3-5-18(6-4-15)30(31)32/h2-11H,13H2,1H3,(H,28,29)/b17-9-
• InChIKey: CZDUOQZUXZSPNW-MFOYZWKCSA-N
• XLogP: 6.95
• TPSA: 104.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.23
LogP ≤ 5	6.95
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126376857) is (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3cc(Br)c(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)[nH]c2c1.

What is the InChIKey of (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is CZDUOQZUXZSPNW-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H16Br2N4O3/c1-14-2-7-21-22(8-14)29-24(28-21)17(12-27)9-16-10-19(25)23(20(26)11-16)33-13-15-3-5-18(6-4-15)30(31)32/h2-11H,13H2,1H3,(H,28,29)/b17-9-.

What are the key properties of (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 568.23 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126376857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).