6-bromo-2-(4-nitrophenyl)-4-phenylquinoline

C21H13BrN2O2 — CID 2835735

IUPAC6-bromo-2-(4-nitrophenyl)-4-phenylquinoline
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C21H13BrN2O2/c22-16-8-11-20-19(12-16)18(14-4-2-1-3-5-14)13-21(23-20)15-6-9-17(10-7-15)24(25)26/h1-13H
InChIKeyRUJLQWDQLGKJTD-UHFFFAOYSA-N
MW405.25 g/mol
LogP6.24
Rot. Bonds3

About 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline

6-bromo-2-(4-nitrophenyl)-4-phenylquinoline (PubChem CID 2835735) has the molecular formula C21H13BrN2O2 and a molecular weight of 405.25 g/mol. Its IUPAC name is 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline.

Molecular Properties

Compound Name6-bromo-2-(4-nitrophenyl)-4-phenylquinoline
PubChem CID2835735
Molecular FormulaC21H13BrN2O2
Molecular Weight405.25 g/mol
Exact Mass404.02
IUPAC Name6-bromo-2-(4-nitrophenyl)-4-phenylquinoline
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C21H13BrN2O2/c22-16-8-11-20-19(12-16)18(14-4-2-1-3-5-14)13-21(23-20)15-6-9-17(10-7-15)24(25)26/h1-13H
InChIKeyRUJLQWDQLGKJTD-UHFFFAOYSA-N
XLogP6.24
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.25
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline 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 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline?
The IUPAC name of 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline (CID 2835735) is 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline.
What is the SMILES notation for 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline?
The canonical SMILES for 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline is O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline?
The InChIKey is RUJLQWDQLGKJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O2/c22-16-8-11-20-19(12-16)18(14-4-2-1-3-5-14)13-21(23-20)15-6-9-17(10-7-15)24(25)26/h1-13H.
What are the key properties of 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline?
6-bromo-2-(4-nitrophenyl)-4-phenylquinoline has a molecular weight of 405.25 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-nitrophenyl)-4-phenylquinoline is sourced from PubChem (CID 2835735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).