(E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

C23H14Br2N2O5 — CID 126366105

About (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126366105) has the molecular formula C23H14Br2N2O5 and a molecular weight of 558.18 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 126366105
• Molecular Formula: C23H14Br2N2O5
• Molecular Weight: 558.18 g/mol
• Exact Mass: 555.93
• IUPAC Name: (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H14Br2N2O5/c24-19-8-15(7-17(11-26)16-3-6-21-22(10-16)32-13-31-21)9-20(25)23(19)30-12-14-1-4-18(5-2-14)27(28)29/h1-10H,12-13H2/b17-7-
• InChIKey: GTRRLWSPJNKEJZ-IDUWFGFVSA-N
• XLogP: 6.49
• TPSA: 94.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.18
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 126366105) is (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1)c1ccc2c(c1)OCO2.

What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

The InChIKey is GTRRLWSPJNKEJZ-IDUWFGFVSA-N. The full InChI is InChI=1S/C23H14Br2N2O5/c24-19-8-15(7-17(11-26)16-3-6-21-22(10-16)32-13-31-21)9-20(25)23(19)30-12-14-1-4-18(5-2-14)27(28)29/h1-10H,12-13H2/b17-7-.

What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?

(E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 558.18 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126366105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).