1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid

C26H24BBrN2O6 — CID 159298294

IUPAC1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid
SMILESCc1ccccc1-c1ccc([N+](=O)[O-])cc1.Cc1ccccc1B(O)O.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C13H11NO2.C7H9BO2.C6H4BrNO2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16;1-6-4-2-3-5-7(6)8(9)10;7-5-1-3-6(4-2-5)8(9)10/h2-9H,1H3;2-5,9-10H,1H3;1-4H
InChIKeyLAZUIXRVKBDIHZ-UHFFFAOYSA-N
MW551.20 g/mol
LogP5.60
Rot. Bonds4

About 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid

1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid (PubChem CID 159298294) has the molecular formula C26H24BBrN2O6 and a molecular weight of 551.20 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid
PubChem CID159298294
Molecular FormulaC26H24BBrN2O6
Molecular Weight551.20 g/mol
Exact Mass550.09
IUPAC Name1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid
SMILESCc1ccccc1-c1ccc([N+](=O)[O-])cc1.Cc1ccccc1B(O)O.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C13H11NO2.C7H9BO2.C6H4BrNO2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16;1-6-4-2-3-5-7(6)8(9)10;7-5-1-3-6(4-2-5)8(9)10/h2-9H,1H3;2-5,9-10H,1H3;1-4H
InChIKeyLAZUIXRVKBDIHZ-UHFFFAOYSA-N
XLogP5.60
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.20
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid?
The IUPAC name of 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid (CID 159298294) is 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid.
What is the SMILES notation for 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid?
The canonical SMILES for 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid is Cc1ccccc1-c1ccc([N+](=O)[O-])cc1.Cc1ccccc1B(O)O.O=[N+]([O-])c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid?
The InChIKey is LAZUIXRVKBDIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C7H9BO2.C6H4BrNO2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16;1-6-4-2-3-5-7(6)8(9)10;7-5-1-3-6(4-2-5)8(9)10/h2-9H,1H3;2-5,9-10H,1H3;1-4H.
What are the key properties of 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid?
1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid has a molecular weight of 551.20 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid is sourced from PubChem (CID 159298294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).