1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid

C28H24BBrN2O6 — CID 162187209

IUPAC1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid
SMILESC=Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1.C=Cc1cccc(Br)c1.O=[N+]([O-])c1cccc(B(O)O)c1
InChIInChI=1S/C14H11NO2.C8H7Br.C6H6BNO4/c1-2-11-5-3-6-12(9-11)13-7-4-8-14(10-13)15(16)17;1-2-7-4-3-5-8(9)6-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-10H,1H2;2-6H,1H2;1-4,9-10H
InChIKeyZPUUXFXJBUPNMJ-UHFFFAOYSA-N
MW575.22 g/mol
LogP6.27
Rot. Bonds6

About 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid

1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid (PubChem CID 162187209) has the molecular formula C28H24BBrN2O6 and a molecular weight of 575.22 g/mol. Its IUPAC name is 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid
PubChem CID162187209
Molecular FormulaC28H24BBrN2O6
Molecular Weight575.22 g/mol
Exact Mass574.09
IUPAC Name1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid
SMILESC=Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1.C=Cc1cccc(Br)c1.O=[N+]([O-])c1cccc(B(O)O)c1
InChIInChI=1S/C14H11NO2.C8H7Br.C6H6BNO4/c1-2-11-5-3-6-12(9-11)13-7-4-8-14(10-13)15(16)17;1-2-7-4-3-5-8(9)6-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-10H,1H2;2-6H,1H2;1-4,9-10H
InChIKeyZPUUXFXJBUPNMJ-UHFFFAOYSA-N
XLogP6.27
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.22
LogP ≤ 56.27
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-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)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-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid?
The IUPAC name of 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid (CID 162187209) is 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid.
What is the SMILES notation for 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid?
The canonical SMILES for 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid is C=Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1.C=Cc1cccc(Br)c1.O=[N+]([O-])c1cccc(B(O)O)c1.
What is the InChIKey of 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid?
The InChIKey is ZPUUXFXJBUPNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2.C8H7Br.C6H6BNO4/c1-2-11-5-3-6-12(9-11)13-7-4-8-14(10-13)15(16)17;1-2-7-4-3-5-8(9)6-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-10H,1H2;2-6H,1H2;1-4,9-10H.
What are the key properties of 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid?
1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid has a molecular weight of 575.22 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid is sourced from PubChem (CID 162187209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).