4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine

C24H21BrN2O6 — CID 158871211

About 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine

4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 158871211) has the molecular formula C24H21BrN2O6 and a molecular weight of 513.34 g/mol. Its IUPAC name is 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

• Compound Name: 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
• PubChem CID: 158871211
• Molecular Formula: C24H21BrN2O6
• Molecular Weight: 513.34 g/mol
• Exact Mass: 512.06
• IUPAC Name: 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
• SMILES: Cc1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].Cc1ccc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C17H15NO4.C7H6BrNO2/c1-12-2-3-13(10-15(12)18(19)20)4-5-14-6-7-16-17(11-14)22-9-8-21-16;1-5-2-3-6(8)4-7(5)9(10)11/h2-7,10-11H,8-9H2,1H3;2-4H,1H3/b5-4+
• InChIKey: JBWDXYIVGABNBQ-FXRZFVDSSA-N
• XLogP: 6.51
• TPSA: 104.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?

The IUPAC name of 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine (CID 158871211) is 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine.

What is the SMILES notation for 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?

The canonical SMILES for 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].Cc1ccc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?

The InChIKey is JBWDXYIVGABNBQ-FXRZFVDSSA-N. The full InChI is InChI=1S/C17H15NO4.C7H6BrNO2/c1-12-2-3-13(10-15(12)18(19)20)4-5-14-6-7-16-17(11-14)22-9-8-21-16;1-5-2-3-6(8)4-7(5)9(10)11/h2-7,10-11H,8-9H2,1H3;2-4H,1H3/b5-4+;.

What are the key properties of 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?

4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 513.34 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-methyl-2-nitrobenzene;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 158871211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).