1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid

C24H20BBrN2O6 — CID 159571387

IUPAC1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1ccccc1
InChIInChI=1S/C12H9NO2.C6H7BO2.C6H4BrNO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-5-1-3-6(4-2-5)8(9)10/h1-9H;1-5,8-9H;1-4H
InChIKeyMHWCPJBRZBETFI-UHFFFAOYSA-N
MW523.15 g/mol
LogP4.99
Rot. Bonds4

About 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid

1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid (PubChem CID 159571387) has the molecular formula C24H20BBrN2O6 and a molecular weight of 523.15 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid
PubChem CID159571387
Molecular FormulaC24H20BBrN2O6
Molecular Weight523.15 g/mol
Exact Mass522.06
IUPAC Name1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1ccccc1
InChIInChI=1S/C12H9NO2.C6H7BO2.C6H4BrNO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-5-1-3-6(4-2-5)8(9)10/h1-9H;1-5,8-9H;1-4H
InChIKeyMHWCPJBRZBETFI-UHFFFAOYSA-N
XLogP4.99
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.15
LogP ≤ 54.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid?
The IUPAC name of 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid (CID 159571387) is 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid.
What is the SMILES notation for 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid?
The canonical SMILES for 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid is O=[N+]([O-])c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1ccccc1.
What is the InChIKey of 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid?
The InChIKey is MHWCPJBRZBETFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.C6H7BO2.C6H4BrNO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-5-1-3-6(4-2-5)8(9)10/h1-9H;1-5,8-9H;1-4H.
What are the key properties of 1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid?
1-bromo-4-nitrobenzene;1-nitro-4-phenylbenzene;phenylboronic acid has a molecular weight of 523.15 g/mol, XLogP of 4.99, 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-nitro-4-phenylbenzene;phenylboronic acid is sourced from PubChem (CID 159571387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).