4-bromo-1-nitro-2-(4-phenylphenyl)benzene

C18H12BrNO2 — CID 144601418

IUPAC4-bromo-1-nitro-2-(4-phenylphenyl)benzene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H12BrNO2/c19-16-10-11-18(20(21)22)17(12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H
InChIKeyIFNPEILTNPCUTM-UHFFFAOYSA-N
MW354.20 g/mol
LogP5.69
Rot. Bonds3

About 4-bromo-1-nitro-2-(4-phenylphenyl)benzene

4-bromo-1-nitro-2-(4-phenylphenyl)benzene (PubChem CID 144601418) has the molecular formula C18H12BrNO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-bromo-1-nitro-2-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name4-bromo-1-nitro-2-(4-phenylphenyl)benzene
PubChem CID144601418
Molecular FormulaC18H12BrNO2
Molecular Weight354.20 g/mol
Exact Mass353.01
IUPAC Name4-bromo-1-nitro-2-(4-phenylphenyl)benzene
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H12BrNO2/c19-16-10-11-18(20(21)22)17(12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H
InChIKeyIFNPEILTNPCUTM-UHFFFAOYSA-N
XLogP5.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.20
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-1-nitro-2-(4-phenylphenyl)benzene?
The IUPAC name of 4-bromo-1-nitro-2-(4-phenylphenyl)benzene (CID 144601418) is 4-bromo-1-nitro-2-(4-phenylphenyl)benzene.
What is the SMILES notation for 4-bromo-1-nitro-2-(4-phenylphenyl)benzene?
The canonical SMILES for 4-bromo-1-nitro-2-(4-phenylphenyl)benzene is O=[N+]([O-])c1ccc(Br)cc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-bromo-1-nitro-2-(4-phenylphenyl)benzene?
The InChIKey is IFNPEILTNPCUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2/c19-16-10-11-18(20(21)22)17(12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H.
What are the key properties of 4-bromo-1-nitro-2-(4-phenylphenyl)benzene?
4-bromo-1-nitro-2-(4-phenylphenyl)benzene has a molecular weight of 354.20 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-nitro-2-(4-phenylphenyl)benzene is sourced from PubChem (CID 144601418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).