2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C22H18BrN3O6 — CID 90643493

About 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643493) has the molecular formula C22H18BrN3O6 and a molecular weight of 500.31 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
• PubChem CID: 90643493
• Molecular Formula: C22H18BrN3O6
• Molecular Weight: 500.31 g/mol
• Exact Mass: 499.04
• IUPAC Name: 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
• SMILES: O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Br)cc1)c1cccc2c1OCCO2
• InChI: InChI=1S/C22H18BrN3O6/c23-16-7-4-15(5-8-16)6-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)17-2-1-3-18-21(17)31-13-12-30-18/h1-9,14H,10-13H2/b9-6-
• InChIKey: OYWCQDXVTYJQKO-TWGQIWQCSA-N
• XLogP: 4.35
• TPSA: 105.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.31
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The IUPAC name of 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643493) is 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

What is the SMILES notation for 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The canonical SMILES for 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Br)cc1)c1cccc2c1OCCO2.

What is the InChIKey of 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The InChIKey is OYWCQDXVTYJQKO-TWGQIWQCSA-N. The full InChI is InChI=1S/C22H18BrN3O6/c23-16-7-4-15(5-8-16)6-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)17-2-1-3-18-21(17)31-13-12-30-18/h1-9,14H,10-13H2/b9-6-.

What are the key properties of 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 500.31 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).