2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid

C16H9BrINO2 — CID 1016084

IUPAC2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(I)cc12
InChIInChI=1S/C16H9BrINO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKeyCLZXCWTYHJAVPT-UHFFFAOYSA-N
MW454.06 g/mol
LogP4.97
Rot. Bonds2

About 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid

2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid (PubChem CID 1016084) has the molecular formula C16H9BrINO2 and a molecular weight of 454.06 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid
PubChem CID1016084
Molecular FormulaC16H9BrINO2
Molecular Weight454.06 g/mol
Exact Mass452.89
IUPAC Name2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(I)cc12
InChIInChI=1S/C16H9BrINO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKeyCLZXCWTYHJAVPT-UHFFFAOYSA-N
XLogP4.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.06
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic 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 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid (CID 1016084) is 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(I)cc12.
What is the InChIKey of 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid?
The InChIKey is CLZXCWTYHJAVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrINO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21).
What are the key properties of 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid?
2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid has a molecular weight of 454.06 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid is sourced from PubChem (CID 1016084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).